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@@ -33,3 +33,4 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *.zip filter=lfs diff=lfs merge=lfs -text
 *.zst filter=lfs diff=lfs merge=lfs -text
 *tfevents* filter=lfs diff=lfs merge=lfs -text
+high_e_value_drugs_10000x_subset.h5ad filter=lfs diff=lfs merge=lfs -text

cell_line_to_organ.csv

@@ -0,0 +1,50 @@
+CVCL_0359,Bladder/Urinary Tract
+CVCL_0218,Bowel
+CVCL_0320,Bowel
+CVCL_0546,Bowel
+CVCL_0399,Bowel
+CVCL_1717,Bowel
+CVCL_0504,Bowel
+CVCL_0292,Bowel
+CVCL_1724,Bowel
+CVCL_0397,Bowel
+CVCL_0332,Breast
+CVCL_0179,Breast
+CVCL_0131,CNS/Brain
+CVCL_1715,CNS/Brain
+CVCL_1239,CNS/Brain
+CVCL_1094,Cervix
+CVCL_0099,Esophagus/Stomach
+CVCL_0371,Esophagus/Stomach
+CVCL_1056,Kidney
+CVCL_1098,Liver
+CVCL_0366,Liver
+CVCL_0023,Lung
+CVCL_1285,Lung
+CVCL_1517,Lung
+CVCL_1531,Lung
+CVCL_1495,Lung
+CVCL_1478,Lung
+CVCL_1547,Lung
+CVCL_0459,Lung
+CVCL_1577,Lung
+CVCL_1571,Lung
+CVCL_1055,Lung
+CVCL_1693,Lung
+CVCL_1731,Lung
+CVCL_1550,Lung
+CVCL_1716,Lung
+CVCL_0152,Pancreas
+CVCL_1635,Pancreas
+CVCL_1119,Pancreas
+CVCL_0428,Pancreas
+CVCL_0334,Pancreas
+CVCL_0480,Pancreas
+CVCL_C466,Pancreas
+CVCL_1125,Peripheral Nervous System
+CVCL_1097,Skin
+CVCL_0069,Skin
+CVCL_1666,Skin
+CVCL_1381,Skin
+CVCL_0028,Uterus
+CVCL_0293,Uterus

data_prep.ipynb

@@ -0,0 +1,329 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import scanpy as sc\n",
+    "import numpy as np \n",
+    "from scanpy import AnnData\n",
+    "from tqdm import tqdm"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 30,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "100%|██████████| 14/14 [01:49<00:00,  7.86s/it]\n"
+     ]
+    },
+    {
+     "data": {
+      "text/plain": [
+       "[AnnData object with n_obs × n_vars = 171297 × 62710 backed at 'data/h5ad/reduced/plate1.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate',\n",
+       " AnnData object with n_obs × n_vars = 6892456 × 62710 backed at 'data/h5ad/reduced/plate2.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate',\n",
+       " AnnData object with n_obs × n_vars = 1417313 × 62710 backed at 'data/h5ad/reduced/plate3.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate',\n",
+       " AnnData object with n_obs × n_vars = 155688 × 62710 backed at 'data/h5ad/reduced/plate4.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate',\n",
+       " AnnData object with n_obs × n_vars = 254437 × 62710 backed at 'data/h5ad/reduced/plate5.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate',\n",
+       " AnnData object with n_obs × n_vars = 7062275 × 62710 backed at 'data/h5ad/reduced/plate6.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate',\n",
+       " AnnData object with n_obs × n_vars = 88033 × 62710 backed at 'data/h5ad/reduced/plate7.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate',\n",
+       " AnnData object with n_obs × n_vars = 7611223 × 62710 backed at 'data/h5ad/reduced/plate8.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate',\n",
+       " AnnData object with n_obs × n_vars = 1217465 × 62710 backed at 'data/h5ad/reduced/plate9.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate',\n",
+       " AnnData object with n_obs × n_vars = 201038 × 62710 backed at 'data/h5ad/reduced/plate10.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate',\n",
+       " AnnData object with n_obs × n_vars = 2361999 × 62710 backed at 'data/h5ad/reduced/plate11.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate',\n",
+       " AnnData object with n_obs × n_vars = 8480425 × 62710 backed at 'data/h5ad/reduced/plate12.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate',\n",
+       " AnnData object with n_obs × n_vars = 2612839 × 62710 backed at 'data/h5ad/reduced/plate13.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate',\n",
+       " AnnData object with n_obs × n_vars = 6086200 × 62710 backed at 'data/h5ad/reduced/plate14.h5ad'\n",
+       "     obs: 'sample', 'gene_count', 'tscp_count', 'mread_count', 'drugname_drugconc', 'drug', 'cell_line', 'sublibrary', 'BARCODE', 'pcnt_mito', 'S_score', 'G2M_score', 'phase', 'pass_filter', 'cell_name', 'plate']"
+      ]
+     },
+     "execution_count": 30,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "# Xs = [sc.read_h5ad(f\"../Data/h5ad/h5ad/plate{i}_filt_Vevo_Tahoe100M_WServicesFrom_ParseGigalab.h5ad\", backed=\"r\") for i in tqdm(range(1, 14 + 1))]\n",
+    "Xs = [sc.read_h5ad(f\"data/h5ad/reduced/plate{i}.h5ad\", backed=\"r\") for i in tqdm(range(1, 14 + 1))]\n",
+    "# X = sc.read_h5ad(\"data/tahoe_sampled_1M.h5ad.gz\")\n",
+    "# Xs = [X]\n",
+    "Xs"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 31,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Define held out data for the validation and test sets\n",
+    "val_one_per_moa = [\"Phenylephrine (hydrochloride)\",\"Darolutamide\", \"palbociclib\", \"Tolmetin\", \"Procainamide (hydrochloride)\", \"Trifluridine\", \"Simotinib\", \"Methylprednisolone succinate\", \"Dapagliflozin\", \"CP21R7\", \"Panobinostat\", \"Tofacitinib\", \"Trametinib\", \"Vinblastine (sulfate)\", \"Temsirolimus\", \"Sunitinib\", \"Ralimetinib dimesylate\", \"Tirabrutinib\", \"GSK1059615\", \"SBI-0640756\", \"Lonafarnib\", \"Retinoic acid\"]\n",
+    "val_one_entire_moa = [\"Bortezomib\", \"Ixazomib\", \"Ixazomib citrate\"]\n",
+    "\n",
+    "val_one_per_organ = [\"CVCL_1724\", \"CVCL_0179\", \"CVCL_1715\", \"CVCL_0366\", \"CVCL_1550\", \"CVCL_0480\", \"CVCL_0069\" ]\n",
+    "val_one_entire_organ = [\"CVCL_0359\"]\n",
+    "\n",
+    "test_one_per_moa = [\"Vilanterol\", \"Flutamide\", \"Ribociclib\", \"Valdecoxib\", \"γ-Oryzanol\", \"Trimetrexate\", \"Tucatinib\", \"Triamcinolone\", \"Dapagliflozin ((2S)-1,2-propanediol, hydrate)\", \"LY2090314\", \"Tucidinostat\", \"Tofacitinib (citrate)\", \"Trametinib (DMSO_TF solvate)\", \"vincristine\", \"Torkinib\", \"Vandetanib\", \"Temuterkib\", \"Tirabrutinib (hydrochloride)\", \"Ipatasertib\", \"Tomivosertib\", \"RMC-6236\", \"Tazarotene\"]\n",
+    "test_one_entire_moa = [\"Glasdegib\" , \"Sonidegib\", \"Vismodegib\"]\n",
+    "\n",
+    "test_one_per_organ = [\"CVCL_0397\", \"CVCL_1239\", \"CVCL_0371\", \"CVCL_1716\", \"CVCL_C466\", \"CVCL_1666\", \"CVCL_0293\"]\n",
+    "test_one_entire_organ = [\"CVCL_1094\"]\n",
+    "\n",
+    "val_plate_14 = lambda x:  x.obs_names[0::2]\n",
+    "test_plate_14 = lambda x : x.obs_names[1::2]\n",
+    "\n",
+    "held_out_val = lambda x : x.obs[\"drug\"].isin(val_one_per_moa) | x.obs[\"drug\"].isin(val_one_entire_moa) | x.obs[\"cell_line\"].isin(val_one_per_organ) | x.obs[\"cell_line\"].isin(val_one_entire_organ) | ((x.obs[\"plate\"] == \"plate14\") &  (x.obs_names.isin(val_plate_14(x))))\n",
+    "held_out_test = lambda x : x.obs[\"drug\"].isin(test_one_per_moa) | x.obs[\"drug\"].isin(test_one_entire_moa) | x.obs[\"cell_line\"].isin(test_one_per_organ) | x.obs[\"cell_line\"].isin(test_one_entire_organ)  | ((x.obs[\"plate\"] == \"plate14\") &  (x.obs_names.isin(test_plate_14(x))))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 32,
+   "metadata": {},
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "<div><style>\n",
+       ".dataframe > thead > tr,\n",
+       ".dataframe > tbody > tr {\n",
+       "  text-align: right;\n",
+       "  white-space: pre-wrap;\n",
+       "}\n",
+       "</style>\n",
+       "<small>shape: (380, 4)</small><table border=\"1\" class=\"dataframe\"><thead><tr><th>drug</th><th>drugname_drugconc</th><th>len</th><th>dose</th></tr><tr><td>str</td><td>str</td><td>i64</td><td>str</td></tr></thead><tbody><tr><td>&quot;(R)-Verapamil (hydrochloride)&quot;</td><td>&quot;[(&#x27;(R)-Verapamil (hydrochlorid…</td><td>166943</td><td>&quot; 5.0&quot;</td></tr><tr><td>&quot;(S)-Crizotinib&quot;</td><td>&quot;[(&#x27;(S)-Crizotinib&#x27;, 0.5, &#x27;uM&#x27;)…</td><td>86840</td><td>&quot; 0.5&quot;</td></tr><tr><td>&quot;18β-Glycyrrhetinic acid&quot;</td><td>&quot;[(&#x27;18β-Glycyrrhetinic acid&#x27;, 5…</td><td>113159</td><td>&quot; 5.0&quot;</td></tr><tr><td>&quot;4EGI-1&quot;</td><td>&quot;[(&#x27;4EGI-1&#x27;, 0.5, &#x27;uM&#x27;)]&quot;</td><td>128549</td><td>&quot; 0.5&quot;</td></tr><tr><td>&quot;5-Azacytidine&quot;</td><td>&quot;[(&#x27;5-Azacytidine&#x27;, 5.0, &#x27;uM&#x27;)]&quot;</td><td>71466</td><td>&quot; 5.0&quot;</td></tr><tr><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td><td>&hellip;</td></tr><tr><td>&quot;olaparib&quot;</td><td>&quot;[(&#x27;olaparib&#x27;, 0.5, &#x27;uM&#x27;)]&quot;</td><td>136783</td><td>&quot; 0.5&quot;</td></tr><tr><td>&quot;palbociclib&quot;</td><td>&quot;[(&#x27;palbociclib&#x27;, 0.5, &#x27;uM&#x27;)]&quot;</td><td>91681</td><td>&quot; 0.5&quot;</td></tr><tr><td>&quot;venetoclax&quot;</td><td>&quot;[(&#x27;venetoclax&#x27;, 0.5, &#x27;uM&#x27;)]&quot;</td><td>118167</td><td>&quot; 0.5&quot;</td></tr><tr><td>&quot;vincristine&quot;</td><td>&quot;[(&#x27;vincristine&#x27;, 0.5, &#x27;uM&#x27;)]&quot;</td><td>35862</td><td>&quot; 0.5&quot;</td></tr><tr><td>&quot;γ-Oryzanol&quot;</td><td>&quot;[(&#x27;γ-Oryzanol&#x27;, 5.0, &#x27;uM&#x27;)]&quot;</td><td>103024</td><td>&quot; 5.0&quot;</td></tr></tbody></table></div>"
+      ],
+      "text/plain": [
+       "shape: (380, 4)\n",
+       "┌───────────────────────────────┬─────────────────────────────────┬────────┬──────┐\n",
+       "│ drug                          ┆ drugname_drugconc               ┆ len    ┆ dose │\n",
+       "│ ---                           ┆ ---                             ┆ ---    ┆ ---  │\n",
+       "│ str                           ┆ str                             ┆ i64    ┆ str  │\n",
+       "╞═══════════════════════════════╪═════════════════════════════════╪════════╪══════╡\n",
+       "│ (R)-Verapamil (hydrochloride) ┆ [('(R)-Verapamil (hydrochlorid… ┆ 166943 ┆  5.0 │\n",
+       "│ (S)-Crizotinib                ┆ [('(S)-Crizotinib', 0.5, 'uM')… ┆ 86840  ┆  0.5 │\n",
+       "│ 18β-Glycyrrhetinic acid       ┆ [('18β-Glycyrrhetinic acid', 5… ┆ 113159 ┆  5.0 │\n",
+       "│ 4EGI-1                        ┆ [('4EGI-1', 0.5, 'uM')]         ┆ 128549 ┆  0.5 │\n",
+       "│ 5-Azacytidine                 ┆ [('5-Azacytidine', 5.0, 'uM')]  ┆ 71466  ┆  5.0 │\n",
+       "│ …                             ┆ …                               ┆ …      ┆ …    │\n",
+       "│ olaparib                      ┆ [('olaparib', 0.5, 'uM')]       ┆ 136783 ┆  0.5 │\n",
+       "│ palbociclib                   ┆ [('palbociclib', 0.5, 'uM')]    ┆ 91681  ┆  0.5 │\n",
+       "│ venetoclax                    ┆ [('venetoclax', 0.5, 'uM')]     ┆ 118167 ┆  0.5 │\n",
+       "│ vincristine                   ┆ [('vincristine', 0.5, 'uM')]    ┆ 35862  ┆  0.5 │\n",
+       "│ γ-Oryzanol                    ┆ [('γ-Oryzanol', 5.0, 'uM')]     ┆ 103024 ┆  5.0 │\n",
+       "└───────────────────────────────┴─────────────────────────────────┴────────┴──────┘"
+      ]
+     },
+     "execution_count": 32,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "import polars as pl\n",
+    "concentrations = pl.read_csv(\"concentrations.csv\")\n",
+    "\n",
+    "drug_to_concentration = {\n",
+    "    row[0]: row[1]\n",
+    "    for row in concentrations.iter_rows()\n",
+    "}\n",
+    "\n",
+    "concentrations"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 33,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "for d in [val_one_per_moa, val_one_entire_moa, val_one_per_organ, val_one_entire_organ, test_one_per_moa, test_one_entire_moa, test_one_per_organ, test_one_entire_organ]:\n",
+    "    for i in d:\n",
+    "        count = sum([x[(x.obs[\"drug\"] == i) | (x.obs[\"cell_line\"] == i)].n_obs for x in Xs])\n",
+    "        # Assert to filter leads to zero cells\n",
+    "        if count == 0:\n",
+    "            print(f\"{i} {count} leads to zero cells\")\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 35,
+   "metadata": {},
+   "outputs": [
+    {
+     "ename": "KeyboardInterrupt",
+     "evalue": "",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[31m---------------------------------------------------------------------------\u001b[39m",
+      "\u001b[31mKeyboardInterrupt\u001b[39m                         Traceback (most recent call last)",
+      "\u001b[36mCell\u001b[39m\u001b[36m \u001b[39m\u001b[32mIn[35]\u001b[39m\u001b[32m, line 1\u001b[39m\n\u001b[32m----> \u001b[39m\u001b[32m1\u001b[39m Xs = \u001b[43m[\u001b[49m\u001b[43mX\u001b[49m\u001b[43m[\u001b[49m\u001b[43m(\u001b[49m\u001b[43mX\u001b[49m\u001b[43m.\u001b[49m\u001b[43mobs\u001b[49m\u001b[43m[\u001b[49m\u001b[33;43m\"\u001b[39;49m\u001b[33;43mpass_filter\u001b[39;49m\u001b[33;43m\"\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m \u001b[49m\u001b[43m==\u001b[49m\u001b[43m \u001b[49m\u001b[33;43m\"\u001b[39;49m\u001b[33;43mfull\u001b[39;49m\u001b[33;43m\"\u001b[39;49m\u001b[43m)\u001b[49m\u001b[43m \u001b[49m\u001b[43m&\u001b[49m\u001b[43m \u001b[49m\u001b[43m(\u001b[49m\u001b[43mX\u001b[49m\u001b[43m.\u001b[49m\u001b[43mobs\u001b[49m\u001b[43m[\u001b[49m\u001b[33;43m\"\u001b[39;49m\u001b[33;43mdrugname_drugconc\u001b[39;49m\u001b[33;43m\"\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m.\u001b[49m\u001b[43mastype\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mstr\u001b[39;49m\u001b[43m)\u001b[49m\u001b[43m \u001b[49m\u001b[43m==\u001b[49m\u001b[43m \u001b[49m\u001b[43mX\u001b[49m\u001b[43m.\u001b[49m\u001b[43mobs\u001b[49m\u001b[43m[\u001b[49m\u001b[33;43m\"\u001b[39;49m\u001b[33;43mdrug\u001b[39;49m\u001b[33;43m\"\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m.\u001b[49m\u001b[43mmap\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43;01mlambda\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mx\u001b[49m\u001b[43m:\u001b[49m\u001b[43m \u001b[49m\u001b[43mdrug_to_concentration\u001b[49m\u001b[43m[\u001b[49m\u001b[43mx\u001b[49m\u001b[43m]\u001b[49m\u001b[43m)\u001b[49m\u001b[43m.\u001b[49m\u001b[43mastype\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mstr\u001b[39;49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\u001b[43m]\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mX\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mXs\u001b[49m\u001b[43m]\u001b[49m\n",
+      "\u001b[36mCell\u001b[39m\u001b[36m \u001b[39m\u001b[32mIn[35]\u001b[39m\u001b[32m, line 1\u001b[39m, in \u001b[36m<listcomp>\u001b[39m\u001b[34m(.0)\u001b[39m\n\u001b[32m----> \u001b[39m\u001b[32m1\u001b[39m Xs = [X[(X.obs[\u001b[33m\"\u001b[39m\u001b[33mpass_filter\u001b[39m\u001b[33m\"\u001b[39m] == \u001b[33m\"\u001b[39m\u001b[33mfull\u001b[39m\u001b[33m\"\u001b[39m) & (\u001b[43mX\u001b[49m\u001b[43m.\u001b[49m\u001b[43mobs\u001b[49m\u001b[43m[\u001b[49m\u001b[33;43m\"\u001b[39;49m\u001b[33;43mdrugname_drugconc\u001b[39;49m\u001b[33;43m\"\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m.\u001b[49m\u001b[43mastype\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mstr\u001b[39;49m\u001b[43m)\u001b[49m == X.obs[\u001b[33m\"\u001b[39m\u001b[33mdrug\u001b[39m\u001b[33m\"\u001b[39m].map(\u001b[38;5;28;01mlambda\u001b[39;00m x: drug_to_concentration[x]).astype(\u001b[38;5;28mstr\u001b[39m))] \u001b[38;5;28;01mfor\u001b[39;00m X \u001b[38;5;129;01min\u001b[39;00m Xs]\n",
+      "\u001b[36mFile \u001b[39m\u001b[32m~/flow/.venv/lib/python3.11/site-packages/pandas/core/generic.py:6643\u001b[39m, in \u001b[36mNDFrame.astype\u001b[39m\u001b[34m(self, dtype, copy, errors)\u001b[39m\n\u001b[32m   6637\u001b[39m     results = [\n\u001b[32m   6638\u001b[39m         ser.astype(dtype, copy=copy, errors=errors) \u001b[38;5;28;01mfor\u001b[39;00m _, ser \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28mself\u001b[39m.items()\n\u001b[32m   6639\u001b[39m     ]\n\u001b[32m   6641\u001b[39m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[32m   6642\u001b[39m     \u001b[38;5;66;03m# else, only a single dtype is given\u001b[39;00m\n\u001b[32m-> \u001b[39m\u001b[32m6643\u001b[39m     new_data = \u001b[38;5;28;43mself\u001b[39;49m\u001b[43m.\u001b[49m\u001b[43m_mgr\u001b[49m\u001b[43m.\u001b[49m\u001b[43mastype\u001b[49m\u001b[43m(\u001b[49m\u001b[43mdtype\u001b[49m\u001b[43m=\u001b[49m\u001b[43mdtype\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mcopy\u001b[49m\u001b[43m=\u001b[49m\u001b[43mcopy\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43merrors\u001b[49m\u001b[43m=\u001b[49m\u001b[43merrors\u001b[49m\u001b[43m)\u001b[49m\n\u001b[32m   6644\u001b[39m     res = \u001b[38;5;28mself\u001b[39m._constructor_from_mgr(new_data, axes=new_data.axes)\n\u001b[32m   6645\u001b[39m     \u001b[38;5;28;01mreturn\u001b[39;00m res.__finalize__(\u001b[38;5;28mself\u001b[39m, method=\u001b[33m\"\u001b[39m\u001b[33mastype\u001b[39m\u001b[33m\"\u001b[39m)\n",
+      "\u001b[36mFile \u001b[39m\u001b[32m~/flow/.venv/lib/python3.11/site-packages/pandas/core/internals/managers.py:430\u001b[39m, in \u001b[36mBaseBlockManager.astype\u001b[39m\u001b[34m(self, dtype, copy, errors)\u001b[39m\n\u001b[32m    427\u001b[39m \u001b[38;5;28;01melif\u001b[39;00m using_copy_on_write():\n\u001b[32m    428\u001b[39m     copy = \u001b[38;5;28;01mFalse\u001b[39;00m\n\u001b[32m--> \u001b[39m\u001b[32m430\u001b[39m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mself\u001b[39;49m\u001b[43m.\u001b[49m\u001b[43mapply\u001b[49m\u001b[43m(\u001b[49m\n\u001b[32m    431\u001b[39m \u001b[43m    \u001b[49m\u001b[33;43m\"\u001b[39;49m\u001b[33;43mastype\u001b[39;49m\u001b[33;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[32m    432\u001b[39m \u001b[43m    \u001b[49m\u001b[43mdtype\u001b[49m\u001b[43m=\u001b[49m\u001b[43mdtype\u001b[49m\u001b[43m,\u001b[49m\n\u001b[32m    433\u001b[39m \u001b[43m    \u001b[49m\u001b[43mcopy\u001b[49m\u001b[43m=\u001b[49m\u001b[43mcopy\u001b[49m\u001b[43m,\u001b[49m\n\u001b[32m    434\u001b[39m \u001b[43m    \u001b[49m\u001b[43merrors\u001b[49m\u001b[43m=\u001b[49m\u001b[43merrors\u001b[49m\u001b[43m,\u001b[49m\n\u001b[32m    435\u001b[39m \u001b[43m    \u001b[49m\u001b[43musing_cow\u001b[49m\u001b[43m=\u001b[49m\u001b[43musing_copy_on_write\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\n\u001b[32m    436\u001b[39m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n",
+      "\u001b[36mFile \u001b[39m\u001b[32m~/flow/.venv/lib/python3.11/site-packages/pandas/core/internals/managers.py:363\u001b[39m, in \u001b[36mBaseBlockManager.apply\u001b[39m\u001b[34m(self, f, align_keys, **kwargs)\u001b[39m\n\u001b[32m    361\u001b[39m         applied = b.apply(f, **kwargs)\n\u001b[32m    362\u001b[39m     \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[32m--> \u001b[39m\u001b[32m363\u001b[39m         applied = \u001b[38;5;28;43mgetattr\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43mb\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mf\u001b[49m\u001b[43m)\u001b[49m\u001b[43m(\u001b[49m\u001b[43m*\u001b[49m\u001b[43m*\u001b[49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[32m    364\u001b[39m     result_blocks = extend_blocks(applied, result_blocks)\n\u001b[32m    366\u001b[39m out = \u001b[38;5;28mtype\u001b[39m(\u001b[38;5;28mself\u001b[39m).from_blocks(result_blocks, \u001b[38;5;28mself\u001b[39m.axes)\n",
+      "\u001b[36mFile \u001b[39m\u001b[32m~/flow/.venv/lib/python3.11/site-packages/pandas/core/internals/blocks.py:758\u001b[39m, in \u001b[36mBlock.astype\u001b[39m\u001b[34m(self, dtype, copy, errors, using_cow, squeeze)\u001b[39m\n\u001b[32m    755\u001b[39m         \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\u001b[33m\"\u001b[39m\u001b[33mCan not squeeze with more than one column.\u001b[39m\u001b[33m\"\u001b[39m)\n\u001b[32m    756\u001b[39m     values = values[\u001b[32m0\u001b[39m, :]  \u001b[38;5;66;03m# type: ignore[call-overload]\u001b[39;00m\n\u001b[32m--> \u001b[39m\u001b[32m758\u001b[39m new_values = \u001b[43mastype_array_safe\u001b[49m\u001b[43m(\u001b[49m\u001b[43mvalues\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mdtype\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mcopy\u001b[49m\u001b[43m=\u001b[49m\u001b[43mcopy\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43merrors\u001b[49m\u001b[43m=\u001b[49m\u001b[43merrors\u001b[49m\u001b[43m)\u001b[49m\n\u001b[32m    760\u001b[39m new_values = maybe_coerce_values(new_values)\n\u001b[32m    762\u001b[39m refs = \u001b[38;5;28;01mNone\u001b[39;00m\n",
+      "\u001b[36mFile \u001b[39m\u001b[32m~/flow/.venv/lib/python3.11/site-packages/pandas/core/dtypes/astype.py:237\u001b[39m, in \u001b[36mastype_array_safe\u001b[39m\u001b[34m(values, dtype, copy, errors)\u001b[39m\n\u001b[32m    234\u001b[39m     dtype = dtype.numpy_dtype\n\u001b[32m    236\u001b[39m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[32m--> \u001b[39m\u001b[32m237\u001b[39m     new_values = \u001b[43mastype_array\u001b[49m\u001b[43m(\u001b[49m\u001b[43mvalues\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mdtype\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mcopy\u001b[49m\u001b[43m=\u001b[49m\u001b[43mcopy\u001b[49m\u001b[43m)\u001b[49m\n\u001b[32m    238\u001b[39m \u001b[38;5;28;01mexcept\u001b[39;00m (\u001b[38;5;167;01mValueError\u001b[39;00m, \u001b[38;5;167;01mTypeError\u001b[39;00m):\n\u001b[32m    239\u001b[39m     \u001b[38;5;66;03m# e.g. _astype_nansafe can fail on object-dtype of strings\u001b[39;00m\n\u001b[32m    240\u001b[39m     \u001b[38;5;66;03m#  trying to convert to float\u001b[39;00m\n\u001b[32m    241\u001b[39m     \u001b[38;5;28;01mif\u001b[39;00m errors == \u001b[33m\"\u001b[39m\u001b[33mignore\u001b[39m\u001b[33m\"\u001b[39m:\n",
+      "\u001b[36mFile \u001b[39m\u001b[32m~/flow/.venv/lib/python3.11/site-packages/pandas/core/dtypes/astype.py:179\u001b[39m, in \u001b[36mastype_array\u001b[39m\u001b[34m(values, dtype, copy)\u001b[39m\n\u001b[32m    175\u001b[39m     \u001b[38;5;28;01mreturn\u001b[39;00m values\n\u001b[32m    177\u001b[39m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(values, np.ndarray):\n\u001b[32m    178\u001b[39m     \u001b[38;5;66;03m# i.e. ExtensionArray\u001b[39;00m\n\u001b[32m--> \u001b[39m\u001b[32m179\u001b[39m     values = \u001b[43mvalues\u001b[49m\u001b[43m.\u001b[49m\u001b[43mastype\u001b[49m\u001b[43m(\u001b[49m\u001b[43mdtype\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mcopy\u001b[49m\u001b[43m=\u001b[49m\u001b[43mcopy\u001b[49m\u001b[43m)\u001b[49m\n\u001b[32m    181\u001b[39m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[32m    182\u001b[39m     values = _astype_nansafe(values, dtype, copy=copy)\n",
+      "\u001b[36mFile \u001b[39m\u001b[32m~/flow/.venv/lib/python3.11/site-packages/pandas/core/arrays/categorical.py:604\u001b[39m, in \u001b[36mCategorical.astype\u001b[39m\u001b[34m(self, dtype, copy)\u001b[39m\n\u001b[32m    601\u001b[39m         msg = \u001b[33mf\u001b[39m\u001b[33m\"\u001b[39m\u001b[33mCannot cast \u001b[39m\u001b[38;5;132;01m{\u001b[39;00m\u001b[38;5;28mself\u001b[39m.categories.dtype\u001b[38;5;132;01m}\u001b[39;00m\u001b[33m dtype to \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mdtype\u001b[38;5;132;01m}\u001b[39;00m\u001b[33m\"\u001b[39m\n\u001b[32m    602\u001b[39m         \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(msg)\n\u001b[32m--> \u001b[39m\u001b[32m604\u001b[39m     result = \u001b[43mtake_nd\u001b[49m\u001b[43m(\u001b[49m\n\u001b[32m    605\u001b[39m \u001b[43m        \u001b[49m\u001b[43mnew_cats\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mensure_platform_int\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m.\u001b[49m\u001b[43m_codes\u001b[49m\u001b[43m)\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mfill_value\u001b[49m\u001b[43m=\u001b[49m\u001b[43mfill_value\u001b[49m\n\u001b[32m    606\u001b[39m \u001b[43m    \u001b[49m\u001b[43m)\u001b[49m\n\u001b[32m    608\u001b[39m \u001b[38;5;28;01mreturn\u001b[39;00m result\n",
+      "\u001b[36mFile \u001b[39m\u001b[32m~/flow/.venv/lib/python3.11/site-packages/pandas/core/array_algos/take.py:117\u001b[39m, in \u001b[36mtake_nd\u001b[39m\u001b[34m(arr, indexer, axis, fill_value, allow_fill)\u001b[39m\n\u001b[32m    114\u001b[39m     \u001b[38;5;28;01mreturn\u001b[39;00m arr.take(indexer, fill_value=fill_value, allow_fill=allow_fill)\n\u001b[32m    116\u001b[39m arr = np.asarray(arr)\n\u001b[32m--> \u001b[39m\u001b[32m117\u001b[39m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43m_take_nd_ndarray\u001b[49m\u001b[43m(\u001b[49m\u001b[43marr\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mindexer\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43maxis\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mfill_value\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mallow_fill\u001b[49m\u001b[43m)\u001b[49m\n",
+      "\u001b[36mFile \u001b[39m\u001b[32m~/flow/.venv/lib/python3.11/site-packages/pandas/core/array_algos/take.py:162\u001b[39m, in \u001b[36m_take_nd_ndarray\u001b[39m\u001b[34m(arr, indexer, axis, fill_value, allow_fill)\u001b[39m\n\u001b[32m    157\u001b[39m     out = np.empty(out_shape, dtype=dtype)\n\u001b[32m    159\u001b[39m func = _get_take_nd_function(\n\u001b[32m    160\u001b[39m     arr.ndim, arr.dtype, out.dtype, axis=axis, mask_info=mask_info\n\u001b[32m    161\u001b[39m )\n\u001b[32m--> \u001b[39m\u001b[32m162\u001b[39m \u001b[43mfunc\u001b[49m\u001b[43m(\u001b[49m\u001b[43marr\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mindexer\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mout\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mfill_value\u001b[49m\u001b[43m)\u001b[49m\n\u001b[32m    164\u001b[39m \u001b[38;5;28;01mif\u001b[39;00m flip_order:\n\u001b[32m    165\u001b[39m     out = out.T\n",
+      "\u001b[36mFile \u001b[39m\u001b[32m~/flow/.venv/lib/python3.11/site-packages/pandas/core/array_algos/take.py:345\u001b[39m, in \u001b[36m_get_take_nd_function.<locals>.func\u001b[39m\u001b[34m(arr, indexer, out, fill_value)\u001b[39m\n\u001b[32m    343\u001b[39m \u001b[38;5;28;01mdef\u001b[39;00m\u001b[38;5;250m \u001b[39m\u001b[34mfunc\u001b[39m(arr, indexer, out, fill_value=np.nan) -> \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[32m    344\u001b[39m     indexer = ensure_platform_int(indexer)\n\u001b[32m--> \u001b[39m\u001b[32m345\u001b[39m     \u001b[43m_take_nd_object\u001b[49m\u001b[43m(\u001b[49m\n\u001b[32m    346\u001b[39m \u001b[43m        \u001b[49m\u001b[43marr\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mindexer\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mout\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43maxis\u001b[49m\u001b[43m=\u001b[49m\u001b[43maxis\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mfill_value\u001b[49m\u001b[43m=\u001b[49m\u001b[43mfill_value\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mmask_info\u001b[49m\u001b[43m=\u001b[49m\u001b[43mmask_info\u001b[49m\n\u001b[32m    347\u001b[39m \u001b[43m    \u001b[49m\u001b[43m)\u001b[49m\n",
+      "\u001b[36mFile \u001b[39m\u001b[32m~/flow/.venv/lib/python3.11/site-packages/pandas/core/array_algos/take.py:528\u001b[39m, in \u001b[36m_take_nd_object\u001b[39m\u001b[34m(arr, indexer, out, axis, fill_value, mask_info)\u001b[39m\n\u001b[32m    526\u001b[39m     arr = arr.astype(out.dtype)\n\u001b[32m    527\u001b[39m \u001b[38;5;28;01mif\u001b[39;00m arr.shape[axis] > \u001b[32m0\u001b[39m:\n\u001b[32m--> \u001b[39m\u001b[32m528\u001b[39m     \u001b[43marr\u001b[49m\u001b[43m.\u001b[49m\u001b[43mtake\u001b[49m\u001b[43m(\u001b[49m\u001b[43mindexer\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43maxis\u001b[49m\u001b[43m=\u001b[49m\u001b[43maxis\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mout\u001b[49m\u001b[43m=\u001b[49m\u001b[43mout\u001b[49m\u001b[43m)\u001b[49m\n\u001b[32m    529\u001b[39m \u001b[38;5;28;01mif\u001b[39;00m needs_masking:\n\u001b[32m    530\u001b[39m     outindexer = [\u001b[38;5;28mslice\u001b[39m(\u001b[38;5;28;01mNone\u001b[39;00m)] * arr.ndim\n",
+      "\u001b[31mKeyboardInterrupt\u001b[39m: "
+     ]
+    }
+   ],
+   "source": [
+    "Xs = [X[(X.obs[\"pass_filter\"] == \"full\") & (X.obs[\"drugname_drugconc\"].astype(str) == X.obs[\"drug\"].map(lambda x: drug_to_concentration[x]).astype(str))] for X in Xs]\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Xs[0].write_h5ad(\"data/tahoe_sampled_filtered.h5ad\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 36,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from typing import Callable\n",
+    "import pandas as pd\n",
+    "\n",
+    "def random_subset(adatas: list[AnnData], scale : int = 1, filter : Callable[[AnnData], \"pd.Series[bool]\"] | None = None) -> AnnData:\n",
+    "    np.random.seed(42)\n",
+    "    if filter == None:\n",
+    "        filter = lambda x: pd.Series(True, index=x.obs.index)\n",
+    "\n",
+    "    # Ys = [X[(X.obs[\"pass_filter\"] == \"full\") & (X.obs[\"drugname_drugconc\"].astype(str) == X.obs[\"drug\"].map(lambda x: drug_to_concentration[x]).astype(str)) & (filter(X))] for X in adatas]\n",
+    "    Ys = [X[(filter(X))] for X in adatas]\n",
+    "    Rs = [np.random.choice(Y.obs_names, size=len(Y)//scale, replace=False) for Y in Ys] if scale != 1 else Ys\n",
+    "    xs = [X[r, :] for X, r in zip(adatas, Rs)]\n",
+    "    x = sc.concat([x.to_memory() for x in xs])\n",
+    "    return x\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 37,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "SCALES = [10000, 1000, 100, 10, 1]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 38,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Creating train subset with scale 10000\n",
+      "Creating val subset with scale 10000\n",
+      "Creating test subset with scale 10000\n",
+      "Creating train subset with scale 1000\n",
+      "Creating val subset with scale 1000\n",
+      "Creating test subset with scale 1000\n",
+      "Creating train subset with scale 100\n",
+      "Creating val subset with scale 100\n",
+      "Creating test subset with scale 100\n"
+     ]
+    }
+   ],
+   "source": [
+    "for SCALE in SCALES:\n",
+    "    print(f\"Creating train subset with scale {SCALE}\")\n",
+    "    xs = random_subset(Xs, SCALE, lambda x: (~held_out_val(x)) & (~held_out_test(x)))\n",
+    "    xs.write_h5ad(f\"../Data/subsets/train_{SCALE}x.h5ad\")\n",
+    "\n",
+    "    print(f\"Creating val subset with scale {SCALE}\")\n",
+    "    # First category of hold outs: Drugs/Cell lines where we have trained on other drugs/cell lines from the same MOA/organ\n",
+    "    xs = random_subset(Xs, SCALE, lambda x: x.obs[\"drug\"].isin(val_one_per_moa))\n",
+    "    xs.write_h5ad(f\"../Data/subsets/val_shared_MOA_{SCALE}x.h5ad\")\n",
+    "\n",
+    "    xs = random_subset(Xs, SCALE, lambda x: x.obs[\"cell_line\"].isin(val_one_per_organ))\n",
+    "    xs.write_h5ad(f\"../Data/subsets/val_shared_organ_{SCALE}x.h5ad\")\n",
+    "\n",
+    "    # Second category of hold outs: Drugs/Cell lines where we have not trained on any other drugs/cell lines from the same MOA/organ\n",
+    "    xs = random_subset(Xs, SCALE, lambda x: x.obs[\"drug\"].isin(val_one_entire_moa))\n",
+    "    xs.write_h5ad(f\"../Data/subsets/val_unseen_MOA_{SCALE}x.h5ad\")\n",
+    "\n",
+    "    xs = random_subset(Xs, SCALE, lambda x: x.obs[\"cell_line\"].isin(val_one_entire_organ))\n",
+    "    xs.write_h5ad(f\"../Data/subsets/val_unseen_organ_{SCALE}x.h5ad\")\n",
+    "\n",
+    "    # plate 14 \n",
+    "    xs = random_subset(Xs, SCALE, lambda x: ((x.obs[\"plate\"] == \"plate14\") &  (x.obs_names.isin(val_plate_14(x)))))\n",
+    "    xs.write_h5ad(f\"../Data/subsets/val_plate14_{SCALE}x.h5ad\")\n",
+    "\n",
+    "    # Now test data \n",
+    "    print(f\"Creating test subset with scale {SCALE}\")\n",
+    "\n",
+    "    xs = random_subset(Xs, SCALE, lambda x: x.obs[\"drug\"].isin(test_one_per_moa))\n",
+    "    xs.write_h5ad(f\"../Data/subsets/test_shared_MOA_{SCALE}x.h5ad\")\n",
+    "\n",
+    "    xs = random_subset(Xs, SCALE, lambda x: x.obs[\"cell_line\"].isin(test_one_per_organ))\n",
+    "    xs.write_h5ad(f\"../Data/subsets/test_shared_organ_{SCALE}x.h5ad\")\n",
+    "\n",
+    "    xs = random_subset(Xs, SCALE, lambda x: x.obs[\"drug\"].isin(test_one_entire_moa))\n",
+    "    xs.write_h5ad(f\"../Data/subsets/test_unseen_MOA_{SCALE}x.h5ad\")\n",
+    "\n",
+    "    xs = random_subset(Xs, SCALE, lambda x: x.obs[\"cell_line\"].isin(test_one_entire_organ))\n",
+    "    xs.write_h5ad(f\"../Data/subsets/test_unseen_organ_{SCALE}x.h5ad\")\n",
+    "\n",
+    "    xs = random_subset(Xs, SCALE, lambda x: ((x.obs[\"plate\"] == \"plate14\") &  (x.obs_names.isin(test_plate_14(x)))))\n",
+    "    xs.write_h5ad(f\"../Data/subsets/test_plate14_{SCALE}x.h5ad\")\n"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": ".venv",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.11.12"
+  },
+  "orig_nbformat": 4
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}

data_reduction.py

@@ -0,0 +1,31 @@
+import polars as pl
+concentrations = pl.read_csv("concentrations.csv")
+import scanpy as sc
+from joblib import Parallel, delayed
+import gc 
+
+drug_to_concentration = {
+    row[0]: row[1]
+    for row in concentrations.iter_rows()
+}
+
+def reduce(plate: int):
+    try:
+        print(f"Plate: {plate}")
+        X = sc.read_h5ad(f"../Data/h5ad/h5ad/plate{plate}_filt_Vevo_Tahoe100M_WServicesFrom_ParseGigalab.h5ad", backed="r")
+        print(f"Loaded: {plate}")
+        X = X[(X.obs["pass_filter"] == "full") & (X.obs["drugname_drugconc"].astype(str) == X.obs["drug"].map(lambda x: drug_to_concentration[x]).astype(str))]
+        print(f"Filtered: {plate}")
+        X.write_h5ad(f"../Data/h5ad/reduced/plate{plate}.h5ad")
+        print(f"Wrote: {plate}")
+        cells = X.n_vars
+        del X
+        gc.collect()
+        return cells
+    except Exception as e:
+        print(f"!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!")
+        print(f"ERROR loading {plate}")
+        print(f"!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!")
+
+results = Parallel(n_jobs=4)(delayed(reduce)(i) for i in range(1, 14 + 1))
+print(results)

drug_to_moa.csv

@@ -0,0 +1,379 @@
+Vilanterol	Adrenoceptor agonist
+Phenylephrine (hydrochloride)	Adrenoceptor agonist
+Bisoprolol (hemifumarate)	Adrenoceptor agonist
+Brimonidine	Adrenoceptor agonist
+Clonidine (hydrochloride)	Adrenoceptor agonist
+Dexmedetomidine	Adrenoceptor agonist
+Indacaterol (maleate)	Adrenoceptor agonist
+Norepinephrine (hydrochloride)	Adrenoceptor agonist
+Flutamide	Androgen receptor antagonist
+Darolutamide	Androgen receptor antagonist
+Apalutamide	Androgen receptor antagonist
+Bicalutamide	Androgen receptor antagonist
+Ribociclib	CDK inhibitor
+palbociclib	CDK inhibitor
+Abemaciclib	CDK inhibitor
+AT7519	CDK inhibitor
+Dinaciclib	CDK inhibitor
+Valdecoxib	Cyclooxygenase inhibitor
+Tolmetin	Cyclooxygenase inhibitor
+Aspirin	Cyclooxygenase inhibitor
+Celecoxib	Cyclooxygenase inhibitor
+Gallic acid	Cyclooxygenase inhibitor
+Gallic acid (hydrate)	Cyclooxygenase inhibitor
+Meloxicam	Cyclooxygenase inhibitor
+Naproxen	Cyclooxygenase inhibitor
+Nimesulide	Cyclooxygenase inhibitor
+Oxaprozin	Cyclooxygenase inhibitor
+Piroxicam	Cyclooxygenase inhibitor
+Salicylic acid	Cyclooxygenase inhibitor
+Sodium Salicylate	Cyclooxygenase inhibitor
+γ-Oryzanol	DNA methyltransferase inhibitor
+Procainamide (hydrochloride)	DNA methyltransferase inhibitor
+5-Azacytidine	DNA methyltransferase inhibitor
+Decitabine	DNA methyltransferase inhibitor
+Trimetrexate	DNA synthesis/repair inhibitor
+Trifluridine	DNA synthesis/repair inhibitor
+5-Fluorouracil	DNA synthesis/repair inhibitor
+Altretamine	DNA synthesis/repair inhibitor
+Amsacrine	DNA synthesis/repair inhibitor
+AZD-7648	DNA synthesis/repair inhibitor
+Bendamustine	DNA synthesis/repair inhibitor
+Busulfan	DNA synthesis/repair inhibitor
+Clofarabine	DNA synthesis/repair inhibitor
+Cytarabine	DNA synthesis/repair inhibitor
+Cytarabine (hydrochloride)	DNA synthesis/repair inhibitor
+Doxorubicin (hydrochloride)	DNA synthesis/repair inhibitor
+Epirubicin (hydrochloride)	DNA synthesis/repair inhibitor
+Gemcitabine	DNA synthesis/repair inhibitor
+Hydroxyurea	DNA synthesis/repair inhibitor
+Idarubicin (hydrochloride)	DNA synthesis/repair inhibitor
+Idoxuridine	DNA synthesis/repair inhibitor
+Irinotecan	DNA synthesis/repair inhibitor
+Irinotecan (hydrochloride)	DNA synthesis/repair inhibitor
+Methotrexate	DNA synthesis/repair inhibitor
+Mitoxantrone (dihydrochloride)	DNA synthesis/repair inhibitor
+olaparib	DNA synthesis/repair inhibitor
+Oxaliplatin	DNA synthesis/repair inhibitor
+Pemetrexed	DNA synthesis/repair inhibitor
+Raltitrexed	DNA synthesis/repair inhibitor
+Rucaparib (phosphate)	DNA synthesis/repair inhibitor
+Topotecan (hydrochloride)	DNA synthesis/repair inhibitor
+Tucatinib	EGFR/ERBB inhibitor
+Simotinib	EGFR/ERBB inhibitor
+Afatinib	EGFR/ERBB inhibitor
+Almonertinib (hydrochloride)	EGFR/ERBB inhibitor
+Almonertinib (mesylate)	EGFR/ERBB inhibitor
+Capmatinib	EGFR/ERBB inhibitor
+Erlotinib	EGFR/ERBB inhibitor
+Gefitinib	EGFR/ERBB inhibitor
+Lapatinib ditosylate	EGFR/ERBB inhibitor
+Neratinib	EGFR/ERBB inhibitor
+Neratinib (maleate)	EGFR/ERBB inhibitor
+Osimertinib (mesylate)	EGFR/ERBB inhibitor
+Triamcinolone	Glucocorticoid receptor agonist
+Methylprednisolone succinate	Glucocorticoid receptor agonist
+Betamethasone dipropionate	Glucocorticoid receptor agonist
+Budesonide	Glucocorticoid receptor agonist
+Dexamethasone	Glucocorticoid receptor agonist
+Dapagliflozin ((2S)-1,2-propanediol, hydrate)	Glucose transporter inhibitor
+Dapagliflozin	Glucose transporter inhibitor
+Canagliflozin	Glucose transporter inhibitor
+Canagliflozin (hemihydrate)	Glucose transporter inhibitor
+LY2090314	GSK3 inhibitor
+CP21R7	GSK3 inhibitor
+9-ING-41	GSK3 inhibitor
+AZD2858	GSK3 inhibitor
+Tucidinostat	HDAC inhibitor
+Panobinostat	HDAC inhibitor
+Belinostat	HDAC inhibitor
+Carbamazepine	HDAC inhibitor
+Tofacitinib (citrate)	JAK/STAT inhibitor
+Tofacitinib	JAK/STAT inhibitor
+Artesunate	JAK/STAT inhibitor
+Balsalazide (sodium hydrate)	JAK/STAT inhibitor
+Fedratinib (hydrochloride hydrate)	JAK/STAT inhibitor
+Filgotinib	JAK/STAT inhibitor
+Trametinib (DMSO_TF solvate)	MEK inhibitor
+Trametinib	MEK inhibitor
+Binimetinib	MEK inhibitor
+Cobimetinib	MEK inhibitor
+TAK-733	MEK inhibitor
+vincristine	Microtubule inhibitor
+Vinblastine (sulfate)	Microtubule inhibitor
+Docetaxel	Microtubule inhibitor
+Docetaxel (Trihydrate)	Microtubule inhibitor
+Mebendazole	Microtubule inhibitor
+Paclitaxel	Microtubule inhibitor
+Tubulin inhibitor 6	Microtubule inhibitor
+Torkinib	MTOR inhibitor
+Temsirolimus	MTOR inhibitor
+AZD-8055	MTOR inhibitor
+Everolimus	MTOR inhibitor
+LY-2584702 (tosylate salt)	MTOR inhibitor
+Rapamycin	MTOR inhibitor
+Sapanisertib	MTOR inhibitor
+Vandetanib	Multi-TK inhibitor
+Sunitinib	Multi-TK inhibitor
+c-Kit-IN-1	Multi-TK inhibitor
+Cabozantinib (S-malate)	Multi-TK inhibitor
+crizotinib	Multi-TK inhibitor
+Crizotinib (hydrochloride)	Multi-TK inhibitor
+Pexidartinib (hydrochloride)	Multi-TK inhibitor
+Ponatinib	Multi-TK inhibitor
+Regorafenib	Multi-TK inhibitor
+Sulfatinib	Multi-TK inhibitor
+Temuterkib	Other MAPK inhibitor
+Ralimetinib dimesylate	Other MAPK inhibitor
+Bentamapimod	Other MAPK inhibitor
+BI-78D3	Other MAPK inhibitor
+ERK5-IN-2	Other MAPK inhibitor
+LJI308	Other MAPK inhibitor
+MK-8353	Other MAPK inhibitor
+NG25	Other MAPK inhibitor
+OTS514	Other MAPK inhibitor
+PF-06260933	Other MAPK inhibitor
+PH-797804	Other MAPK inhibitor
+Tirabrutinib (hydrochloride)	Other TK inhibitor
+Tirabrutinib	Other TK inhibitor
+Asciminib	Other TK inhibitor
+Entrectinib	Other TK inhibitor
+Erdafitinib	Other TK inhibitor
+Ferulic acid	Other TK inhibitor
+Flumatinib (mesylate)	Other TK inhibitor
+Fostamatinib (disodium hexahydrate)	Other TK inhibitor
+Futibatinib	Other TK inhibitor
+Infigratinib	Other TK inhibitor
+Larotrectinib	Other TK inhibitor
+Larotrectinib sulfate	Other TK inhibitor
+Pemigatinib	Other TK inhibitor
+Pralsetinib	Other TK inhibitor
+Radotinib	Other TK inhibitor
+Ipatasertib	PI3K/AKT inhibitor
+GSK1059615	PI3K/AKT inhibitor
+Alpelisib	PI3K/AKT inhibitor
+BAY1125976	PI3K/AKT inhibitor
+Bimiralisib	PI3K/AKT inhibitor
+Capivasertib	PI3K/AKT inhibitor
+Bortezomib	Proteasome inhibitor
+Ixazomib	Proteasome inhibitor
+Ixazomib citrate	Proteasome inhibitor
+Tomivosertib	Protein synthesis inhibitor
+SBI-0640756	Protein synthesis inhibitor
+4EGI-1	Protein synthesis inhibitor
+ETC-206	Protein synthesis inhibitor
+Harringtonine	Protein synthesis inhibitor
+Homoharringtonine	Protein synthesis inhibitor
+Dabrafenib	RAF inhibitor
+Encorafenib	RAF inhibitor
+Vemurafenib	RAF inhibitor
+RMC-6236	RAS inhibitor
+Lonafarnib	RAS inhibitor
+Adagrasib	RAS inhibitor
+BI-3406	RAS inhibitor
+Tazarotene	Retinoic receptor agonist
+Retinoic acid	Retinoic receptor agonist
+Bexarotene	Retinoic receptor agonist
+Peretinoin	Retinoic receptor agonist
+Glasdegib	Sonic inhibitor
+Sonidegib	Sonic inhibitor
+Vismodegib	Sonic inhibitor
+(R)-Verapamil (hydrochloride)	unclear
+(S)-Crizotinib	unclear
+18β-Glycyrrhetinic acid	unclear
+8-Hydroxyquinoline	unclear
+Abiraterone acetate	unclear
+Acetazolamide	unclear
+Acetohexamide	unclear
+Adenine	unclear
+Adenosine	unclear
+Aliskiren	unclear
+Allantoin	unclear
+Allopurinol	unclear
+Anastrozole	unclear
+Anethole trithione	unclear
+Aprepitant	unclear
+APTO-253	unclear
+Arbutin	unclear
+Artemether	unclear
+Ataluren	unclear
+Atazanavir (sulfate)	unclear
+Auranofin	unclear
+AZD1390	unclear
+Azithromycin (hydrate)	unclear
+Baicalin	unclear
+Belumosudil	unclear
+Belumosudil (mesylate)	unclear
+Belzutifan	unclear
+Benproperine (phosphate)	unclear
+Benztropine (mesylate)	unclear
+Berbamine	unclear
+Berbamine (dihydrochloride)	unclear
+Berberine (chloride hydrate)	unclear
+Bergenin	unclear
+Bestatin	unclear
+Bestatin (hydrochloride)	unclear
+Bimatoprost	unclear
+Bosentan (hydrate)	unclear
+Brivudine	unclear
+Captopril	unclear
+Carbidopa (monohydrate)	unclear
+Cepharanthine	unclear
+Chlorhexidine (diacetate)	unclear
+Ciclopirox	unclear
+Cilostazol	unclear
+Cinacalcet	unclear
+Citalopram (hydrobromide)	unclear
+Clobetasol propionate	unclear
+Clopidogrel	unclear
+Clotrimazole	unclear
+Cloxacillin (sodium)	unclear
+Cyclosporin A	unclear
+Cysteamine (hydrochloride)	unclear
+Daidzin	unclear
+Daptomycin	unclear
+Darinaparsin	unclear
+Delamanid	unclear
+Demeclocycline	unclear
+Diammonium Glycyrrhizinate	unclear
+Digitoxin	unclear
+Dihydroartemisinin	unclear
+Dimethyl fumarate	unclear
+Diphenhydramine	unclear
+Dorzolamide (hydrochloride)	unclear
+Doxycycline (monohydrate)	unclear
+Drospirenone	unclear
+DT-061	unclear
+DTP3	unclear
+Econazole	unclear
+Edoxaban (tosylate monohydrate)	unclear
+Elagolix sodium	unclear
+Elimusertib hydrochloride	unclear
+Entecavir (monohydrate)	unclear
+Eplerenone	unclear
+Erythromycin	unclear
+Esmolol (hydrochloride)	unclear
+Estrone sulfate (potassium)	unclear
+EX229	unclear
+Fenofibrate	unclear
+Finasteride	unclear
+Fingolimod (hydrochloride)	unclear
+Fluvoxamine	unclear
+Fluvoxamine (maleate)	unclear
+Folic acid	unclear
+Fulvestrant	unclear
+Fumaric acid	unclear
+Furosemide	unclear
+Fusidic acid	unclear
+Gemfibrozil	unclear
+Glycyrrhizic acid	unclear
+Goserelin (acetate)	unclear
+Hesperidin	unclear
+Hexylresorcinol	unclear
+HI-TOPK-032	unclear
+Hydroxyfasudil	unclear
+Imiquimod (hydrochloride)	unclear
+Imiquimod (maleate)	unclear
+IQ 1	unclear
+Isocorydine	unclear
+Ivabradine (hydrochloride)	unclear
+Ivermectin	unclear
+L-Eflornithine (monohydrochloride)	unclear
+L-Thyroxine (sodium salt pentahydrate)	unclear
+Lactate (calcium)	unclear
+LB-100	unclear
+Lenalidomide (hemihydrate)	unclear
+Levobupivacaine (hydrochloride)	unclear
+Lidocaine (hydrochloride)	unclear
+Ligustrazine	unclear
+Lipoic acid	unclear
+Loperamide (hydrochloride)	unclear
+Lopinavir	unclear
+Lucanthone	unclear
+Lumateperone (tosylate)	unclear
+Macitentan	unclear
+Malotilate	unclear
+Medroxyprogesterone acetate	unclear
+Megestrol	unclear
+Menadione	unclear
+Methyl aminolevulinate (hydrochloride)	unclear
+Methylthiouracil	unclear
+Mifepristone	unclear
+Minodronic acid	unclear
+MK-3903	unclear
+ML264	unclear
+Monocrotaline	unclear
+Mozavaptan	unclear
+Nafamostat (mesylate)	unclear
+Nevirapine	unclear
+Niclosamide (olamine)	unclear
+NVP-BHG712	unclear
+Olanzapine	unclear
+Oleic acid	unclear
+Omeprazole	unclear
+Omeprazole (sodium)	unclear
+Orlistat	unclear
+Ornidazole	unclear
+Ouabain (Octahydrate)	unclear
+Palmatine (chloride)	unclear
+Pasireotide (acetate)	unclear
+Penfluridol	unclear
+Pentagastrin	unclear
+Pentamidine (isethionate)	unclear
+Pentoxifylline	unclear
+Perindopril (erbumine)	unclear
+Phenytoin (sodium)	unclear
+Pimitespib	unclear
+Pimozide	unclear
+Pioglitazone	unclear
+Pitavastatin (Calcium)	unclear
+Plicamycin	unclear
+Posaconazole	unclear
+Pravastatin (sodium)	unclear
+Proglumide	unclear
+Pyridoxine	unclear
+Pyridoxine (hydrochloride)	unclear
+Quinestrol	unclear
+Quinidine (15% dihydroquinidine)	unclear
+Ranolazine	unclear
+Relugolix	unclear
+Resveratrol	unclear
+Rifaximin	unclear
+Riluzole hydrochloride	unclear
+Rimonabant	unclear
+Rimonabant (Hydrochloride)	unclear
+Ritonavir	unclear
+Ropivacaine (hydrochloride monohydrate)	unclear
+Rosiglitazone	unclear
+Roxadustat	unclear
+Rutin (trihydrate)	unclear
+S-Adenosyl-L-methionine (disulfate tosylate)	unclear
+Sacubitril/Valsartan	unclear
+Saquinavir	unclear
+Selinexor	unclear
+Sildenafil	unclear
+Silodosin	unclear
+Sinomenine	unclear
+Sivelestat (sodium tetrahydrate)	unclear
+Sulfisoxazole	unclear
+Tadalafil	unclear
+TAK-901	unclear
+Talc	unclear
+Terfenadine	unclear
+Tetracycline (hydrochloride)	unclear
+Thymol	unclear
+Thymopentin	unclear
+Tolcapone	unclear
+Tranilast	unclear
+Triclosan	unclear
+ULK-101	unclear
+Uridine	unclear
+venetoclax	unclear
+Verapamil	unclear
+Verteporfin	unclear
+Vitamin K4	unclear
+Volasertib	unclear
+Voriconazole	unclear
+Vortioxetine	unclear
+XRK3F2	unclear
+Zileuton	unclear

high_e_value_drugs_10000x_subset.h5ad

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ad4b8c50e06d013265bc8eb97e44173bd7154df2cdb7edb7fec9657366711e08
+size 5716840

tahoe_dose_max.csv

@@ -0,0 +1,381 @@
+drug,drugname_drugconc,len,dose
+(R)-Verapamil (hydrochloride),"[('(R)-Verapamil (hydrochloride)', 5.0, 'uM')]",166943, 5.0
+(S)-Crizotinib,"[('(S)-Crizotinib', 0.5, 'uM')]",86840, 0.5
+18β-Glycyrrhetinic acid,"[('18β-Glycyrrhetinic acid', 5.0, 'uM')]",113159, 5.0
+4EGI-1,"[('4EGI-1', 0.5, 'uM')]",128549, 0.5
+5-Azacytidine,"[('5-Azacytidine', 5.0, 'uM')]",71466, 5.0
+5-Fluorouracil,"[('5-Fluorouracil', 5.0, 'uM')]",110235, 5.0
+8-Hydroxyquinoline,"[('8-Hydroxyquinoline', 5.0, 'uM')]",164833, 5.0
+9-ING-41,"[('9-ING-41', 5.0, 'uM')]",101200, 5.0
+APTO-253,"[('APTO-253', 0.5, 'uM')]",118480, 0.5
+AT7519,"[('AT7519', 0.5, 'uM')]",116412, 0.5
+AZD-7648,"[('AZD-7648', 0.5, 'uM')]",38188, 0.5
+AZD-8055,"[('AZD-8055', 0.5, 'uM')]",104015, 0.5
+AZD1390,"[('AZD1390', 0.5, 'uM')]",72866, 0.5
+AZD2858,"[('AZD2858', 5.0, 'uM')]",18883, 5.0
+Abemaciclib,"[('Abemaciclib', 0.5, 'uM')]",93232, 0.5
+Abiraterone acetate,"[('Abiraterone acetate', 0.5, 'uM')]",100985, 0.5
+Acetazolamide,"[('Acetazolamide', 5.0, 'uM')]",92313, 5.0
+Acetohexamide,"[('Acetohexamide', 5.0, 'uM')]",117155, 5.0
+Adagrasib,"[('Adagrasib', 5.0, 'uM')]",77265, 5.0
+Adenine,"[('Adenine', 5.0, 'uM')]",166392, 5.0
+Adenosine,"[('Adenosine', 5.0, 'uM')]",134230, 5.0
+Afatinib,"[('Afatinib', 0.5, 'uM')]",332485, 0.5
+Aliskiren,"[('Aliskiren', 5.0, 'uM')]",144934, 5.0
+Allantoin,"[('Allantoin', 5.0, 'uM')]",164604, 5.0
+Allopurinol,"[('Allopurinol', 5.0, 'uM')]",133976, 5.0
+Almonertinib (hydrochloride),"[('Almonertinib (hydrochloride)', 5.0, 'uM')]",99676, 5.0
+Almonertinib (mesylate),"[('Almonertinib (mesylate)', 0.5, 'uM')]",308871, 0.5
+Alpelisib,"[('Alpelisib', 0.5, 'uM')]",93789, 0.5
+Altretamine,"[('Altretamine', 0.5, 'uM')]",81846, 0.5
+Amsacrine,"[('Amsacrine', 5.0, 'uM')]",110611, 5.0
+Anastrozole,"[('Anastrozole', 0.5, 'uM')]",163385, 0.5
+Anethole trithione,"[('Anethole trithione', 5.0, 'uM')]",133587, 5.0
+Apalutamide,"[('Apalutamide', 0.5, 'uM')]",122020, 0.5
+Aprepitant,"[('Aprepitant', 5.0, 'uM')]",100049, 5.0
+Arbutin,"[('Arbutin', 0.5, 'uM')]",82022, 0.5
+Artemether,"[('Artemether', 5.0, 'uM')]",137009, 5.0
+Artesunate,"[('Artesunate', 5.0, 'uM')]",183413, 5.0
+Asciminib,"[('Asciminib', 0.5, 'uM')]",111990, 0.5
+Aspirin,"[('Aspirin', 5.0, 'uM')]",87267, 5.0
+Ataluren,"[('Ataluren', 5.0, 'uM')]",182857, 5.0
+Atazanavir (sulfate),"[('Atazanavir (sulfate)', 5.0, 'uM')]",100183, 5.0
+Auranofin,"[('Auranofin', 0.5, 'uM')]",80725, 0.5
+Azithromycin (hydrate),"[('Azithromycin (hydrate)', 5.0, 'uM')]",123945, 5.0
+BAY1125976,"[('BAY1125976', 5.0, 'uM')]",96611, 5.0
+BI-3406,"[('BI-3406', 0.5, 'uM')]",128172, 0.5
+BI-78D3,"[('BI-78D3', 5.0, 'uM')]",74373, 5.0
+Baicalin,"[('Baicalin', 5.0, 'uM')]",194479, 5.0
+Balsalazide (sodium hydrate),"[('Balsalazide (sodium hydrate)', 5.0, 'uM')]",174986, 5.0
+Belinostat,"[('Belinostat', 5.0, 'uM')]",94995, 5.0
+Belumosudil,"[('Belumosudil', 0.5, 'uM')]",270434, 0.5
+Belumosudil (mesylate),"[('Belumosudil (mesylate)', 0.5, 'uM')]",89393, 0.5
+Belzutifan,"[('Belzutifan', 0.5, 'uM')]",72285, 0.5
+Bendamustine,"[('Bendamustine', 0.5, 'uM')]",75077, 0.5
+Benproperine (phosphate),"[('Benproperine (phosphate)', 0.5, 'uM')]",85827, 0.5
+Bentamapimod,"[('Bentamapimod', 0.5, 'uM')]",83118, 0.5
+Benztropine (mesylate),"[('Benztropine (mesylate)', 5.0, 'uM')]",98281, 5.0
+Berbamine,"[('Berbamine', 0.5, 'uM')]",183443, 0.5
+Berbamine (dihydrochloride),"[('Berbamine (dihydrochloride)', 0.5, 'uM')]",256616, 0.5
+Berberine (chloride hydrate),"[('Berberine (chloride hydrate)', 5.0, 'uM')]",221767, 5.0
+Bergenin,"[('Bergenin', 5.0, 'uM')]",162123, 5.0
+Bestatin,"[('Bestatin', 0.5, 'uM')]",149162, 0.5
+Bestatin (hydrochloride),"[('Bestatin (hydrochloride)', 5.0, 'uM')]",109576, 5.0
+Betamethasone dipropionate,"[('Betamethasone dipropionate', 5.0, 'uM')]",74580, 5.0
+Bexarotene,"[('Bexarotene', 5.0, 'uM')]",111704, 5.0
+Bicalutamide,"[('Bicalutamide', 5.0, 'uM')]",162108, 5.0
+Bimatoprost,"[('Bimatoprost', 5.0, 'uM')]",128116, 5.0
+Bimiralisib,"[('Bimiralisib', 5.0, 'uM')]",99142, 5.0
+Binimetinib,"[('Binimetinib', 5.0, 'uM')]",208446, 5.0
+Bisoprolol (hemifumarate),"[('Bisoprolol (hemifumarate)', 5.0, 'uM')]",54114, 5.0
+Bortezomib,"[('Bortezomib', 0.5, 'uM')]",79185, 0.5
+Bosentan (hydrate),"[('Bosentan (hydrate)', 0.5, 'uM')]",104514, 0.5
+Brimonidine,"[('Brimonidine', 5.0, 'uM')]",164656, 5.0
+Brivudine,"[('Brivudine', 0.5, 'uM')]",90517, 0.5
+Budesonide,"[('Budesonide', 5.0, 'uM')]",91777, 5.0
+Busulfan,"[('Busulfan', 5.0, 'uM')]",122565, 5.0
+CP21R7,"[('CP21R7', 0.5, 'uM')]",54093, 0.5
+Cabozantinib (S-malate),"[('Cabozantinib (S-malate)', 5.0, 'uM')]",117603, 5.0
+Canagliflozin,"[('Canagliflozin', 0.5, 'uM')]",100078, 0.5
+Canagliflozin (hemihydrate),"[('Canagliflozin (hemihydrate)', 5.0, 'uM')]",215364, 5.0
+Capivasertib,"[('Capivasertib', 0.5, 'uM')]",115181, 0.5
+Capmatinib,"[('Capmatinib', 0.5, 'uM')]",109112, 0.5
+Captopril,"[('Captopril', 5.0, 'uM')]",108419, 5.0
+Carbamazepine,"[('Carbamazepine', 0.5, 'uM')]",59315, 0.5
+Carbidopa (monohydrate),"[('Carbidopa (monohydrate)', 5.0, 'uM')]",108555, 5.0
+Celecoxib,"[('Celecoxib', 0.5, 'uM')]",53668, 0.5
+Cepharanthine,"[('Cepharanthine', 5.0, 'uM')]",93444, 5.0
+Chlorhexidine (diacetate),"[('Chlorhexidine (diacetate)', 5.0, 'uM')]",180535, 5.0
+Ciclopirox,"[('Ciclopirox', 5.0, 'uM')]",110515, 5.0
+Cilostazol,"[('Cilostazol', 0.5, 'uM')]",113402, 0.5
+Cinacalcet,"[('Cinacalcet', 5.0, 'uM')]",144400, 5.0
+Citalopram (hydrobromide),"[('Citalopram (hydrobromide)', 5.0, 'uM')]",108897, 5.0
+Clobetasol propionate,"[('Clobetasol propionate', 5.0, 'uM')]",91942, 5.0
+Clofarabine,"[('Clofarabine', 0.5, 'uM')]",50896, 0.5
+Clonidine (hydrochloride),"[('Clonidine (hydrochloride)', 5.0, 'uM')]",227754, 5.0
+Clopidogrel,"[('Clopidogrel', 0.5, 'uM')]",107153, 0.5
+Clotrimazole,"[('Clotrimazole', 5.0, 'uM')]",140371, 5.0
+Cloxacillin (sodium),"[('Cloxacillin (sodium)', 5.0, 'uM')]",173948, 5.0
+Cobimetinib,"[('Cobimetinib', 0.5, 'uM')]",49835, 0.5
+Crizotinib (hydrochloride),"[('Crizotinib (hydrochloride)', 5.0, 'uM')]",144708, 5.0
+Cyclosporin A,"[('Cyclosporin A', 5.0, 'uM')]",103602, 5.0
+Cysteamine (hydrochloride),"[('Cysteamine (hydrochloride)', 5.0, 'uM')]",176936, 5.0
+Cytarabine,"[('Cytarabine', 0.5, 'uM')]",245114, 0.5
+Cytarabine (hydrochloride),"[('Cytarabine (hydrochloride)', 0.5, 'uM')]",82649, 0.5
+DMSO_TF,"[('DMSO_TF', 0.0, 'uM')]",2330156, 0.0
+DT-061,"[('DT-061', 0.5, 'uM')]",123360, 0.5
+DTP3,"[('DTP3', 0.5, 'uM')]",127863, 0.5
+Dabrafenib,"[('Dabrafenib', 5.0, 'uM')]",124099, 5.0
+Daidzin,"[('Daidzin', 0.5, 'uM')]",245679, 0.5
+Dapagliflozin,"[('Dapagliflozin', 5.0, 'uM')]",144361, 5.0
+"Dapagliflozin ((2S)-1,2-propanediol, hydrate)","[('Dapagliflozin ((2S)-1,2-propanediol, hydrate)', 5.0, 'uM')]",50760,2-propanediol
+Daptomycin,"[('Daptomycin', 5.0, 'uM')]",88641, 5.0
+Darinaparsin,"[('Darinaparsin', 5.0, 'uM')]",119947, 5.0
+Darolutamide,"[('Darolutamide', 5.0, 'uM')]",108363, 5.0
+Decitabine,"[('Decitabine', 0.5, 'uM')]",64641, 0.5
+Delamanid,"[('Delamanid', 5.0, 'uM')]",130150, 5.0
+Demeclocycline,"[('Demeclocycline', 5.0, 'uM')]",115612, 5.0
+Dexamethasone,"[('Dexamethasone', 0.5, 'uM')]",87744, 0.5
+Dexmedetomidine,"[('Dexmedetomidine', 0.5, 'uM')]",104369, 0.5
+Diammonium Glycyrrhizinate,"[('Diammonium Glycyrrhizinate', 5.0, 'uM')]",171827, 5.0
+Digitoxin,"[('Digitoxin', 0.5, 'uM')]",80697, 0.5
+Dihydroartemisinin,"[('Dihydroartemisinin', 0.5, 'uM')]",76286, 0.5
+Dimethyl fumarate,"[('Dimethyl fumarate', 0.5, 'uM')]",143119, 0.5
+Dinaciclib,"[('Dinaciclib', 0.5, 'uM')]",33196, 0.5
+Diphenhydramine,"[('Diphenhydramine', 0.5, 'uM')]",130448, 0.5
+Docetaxel,"[('Docetaxel', 5.0, 'uM')]",138702, 5.0
+Docetaxel (Trihydrate),"[('Docetaxel (Trihydrate)', 0.5, 'uM')]",67544, 0.5
+Dorzolamide (hydrochloride),"[('Dorzolamide (hydrochloride)', 0.5, 'uM')]",92896, 0.5
+Doxorubicin (hydrochloride),"[('Doxorubicin (hydrochloride)', 0.5, 'uM')]",52678, 0.5
+Doxycycline (monohydrate),"[('Doxycycline (monohydrate)', 0.5, 'uM')]",61765, 0.5
+Drospirenone,"[('Drospirenone', 5.0, 'uM')]",161049, 5.0
+ERK5-IN-2,"[('ERK5-IN-2', 5.0, 'uM')]",94309, 5.0
+ETC-206,"[('ETC-206', 0.5, 'uM')]",126870, 0.5
+EX229,"[('EX229', 0.5, 'uM')]",82962, 0.5
+Econazole,"[('Econazole', 5.0, 'uM')]",104219, 5.0
+Edoxaban (tosylate monohydrate),"[('Edoxaban (tosylate monohydrate)', 5.0, 'uM')]",111204, 5.0
+Elagolix sodium,"[('Elagolix sodium', 5.0, 'uM')]",127170, 5.0
+Elimusertib hydrochloride,"[('Elimusertib hydrochloride', 0.5, 'uM')]",105149, 0.5
+Encorafenib,"[('Encorafenib', 5.0, 'uM')]",117306, 5.0
+Entecavir (monohydrate),"[('Entecavir (monohydrate)', 0.5, 'uM')]",168993, 0.5
+Entrectinib,"[('Entrectinib', 0.5, 'uM')]",117942, 0.5
+Epirubicin (hydrochloride),"[('Epirubicin (hydrochloride)', 0.5, 'uM')]",68769, 0.5
+Eplerenone,"[('Eplerenone', 0.5, 'uM')]",90360, 0.5
+Erdafitinib ,"[('Erdafitinib ', 5.0, 'uM')]",51185, 5.0
+Erlotinib,"[('Erlotinib', 0.5, 'uM')]",129042, 0.5
+Erythromycin,"[('Erythromycin', 5.0, 'uM')]",68894, 5.0
+Esmolol (hydrochloride),"[('Esmolol (hydrochloride)', 5.0, 'uM')]",161049, 5.0
+Estrone sulfate (potassium),"[('Estrone sulfate (potassium)', 5.0, 'uM')]",106339, 5.0
+Everolimus,"[('Everolimus', 0.5, 'uM')]",156988, 0.5
+Fedratinib (hydrochloride hydrate),"[('Fedratinib (hydrochloride hydrate)', 5.0, 'uM')]",110571, 5.0
+Fenofibrate,"[('Fenofibrate', 0.5, 'uM')]",76637, 0.5
+Ferulic acid,"[('Ferulic acid', 5.0, 'uM')]",45293, 5.0
+Filgotinib,"[('Filgotinib', 5.0, 'uM')]",183879, 5.0
+Finasteride,"[('Finasteride', 0.5, 'uM')]",71204, 0.5
+Fingolimod (hydrochloride),"[('Fingolimod (hydrochloride)', 0.5, 'uM')]",103466, 0.5
+Flumatinib (mesylate),"[('Flumatinib (mesylate)', 0.5, 'uM')]",241693, 0.5
+Flutamide,"[('Flutamide', 5.0, 'uM')]",81877, 5.0
+Fluvoxamine,"[('Fluvoxamine', 0.5, 'uM')]",82775, 0.5
+Fluvoxamine (maleate),"[('Fluvoxamine (maleate)', 5.0, 'uM')]",137113, 5.0
+Folic acid,"[('Folic acid', 5.0, 'uM')]",141865, 5.0
+Fostamatinib (disodium hexahydrate),"[('Fostamatinib (disodium hexahydrate)', 5.0, 'uM')]",82289, 5.0
+Fulvestrant,"[('Fulvestrant', 5.0, 'uM')]",195537, 5.0
+Fumaric acid,"[('Fumaric acid', 0.5, 'uM')]",231794, 0.5
+Furosemide,"[('Furosemide', 5.0, 'uM')]",140195, 5.0
+Fusidic acid,"[('Fusidic acid', 5.0, 'uM')]",160768, 5.0
+Futibatinib,"[('Futibatinib', 0.5, 'uM')]",111938, 0.5
+GSK1059615,"[('GSK1059615', 5.0, 'uM')]",82797, 5.0
+Gallic acid,"[('Gallic acid', 5.0, 'uM')]",183136, 5.0
+Gallic acid (hydrate),"[('Gallic acid (hydrate)', 5.0, 'uM')]",136417, 5.0
+Gefitinib,"[('Gefitinib', 5.0, 'uM')]",181545, 5.0
+Gemcitabine,"[('Gemcitabine', 0.5, 'uM')]",152991, 0.5
+Gemfibrozil,"[('Gemfibrozil', 5.0, 'uM')]",197974, 5.0
+Glasdegib,"[('Glasdegib', 0.5, 'uM')]",105329, 0.5
+Glycyrrhizic acid,"[('Glycyrrhizic acid', 5.0, 'uM')]",61458, 5.0
+Goserelin (acetate),"[('Goserelin (acetate)', 5.0, 'uM')]",176284, 5.0
+HI-TOPK-032,"[('HI-TOPK-032', 0.5, 'uM')]",89395, 0.5
+Harringtonine,"[('Harringtonine', 0.5, 'uM')]",120161, 0.5
+Hesperidin,"[('Hesperidin', 0.5, 'uM')]",73467, 0.5
+Hexylresorcinol,"[('Hexylresorcinol', 5.0, 'uM')]",199025, 5.0
+Homoharringtonine,"[('Homoharringtonine', 5.0, 'uM')]",106812, 5.0
+Hydroxyfasudil,"[('Hydroxyfasudil', 0.5, 'uM')]",55054, 0.5
+Hydroxyurea,"[('Hydroxyurea', 5.0, 'uM')]",60345, 5.0
+IQ 1,"[('IQ 1', 0.5, 'uM')]",50733, 0.5
+Idarubicin (hydrochloride),"[('Idarubicin (hydrochloride)', 5.0, 'uM')]",85043, 5.0
+Idoxuridine,"[('Idoxuridine', 5.0, 'uM')]",126068, 5.0
+Imiquimod (hydrochloride),"[('Imiquimod (hydrochloride)', 0.5, 'uM')]",114555, 0.5
+Imiquimod (maleate),"[('Imiquimod (maleate)', 0.5, 'uM')]",35667, 0.5
+Indacaterol (maleate),"[('Indacaterol (maleate)', 5.0, 'uM')]",102531, 5.0
+Infigratinib,"[('Infigratinib', 0.5, 'uM')]",105672, 0.5
+Ipatasertib,"[('Ipatasertib', 5.0, 'uM')]",95676, 5.0
+Irinotecan,"[('Irinotecan', 0.5, 'uM')]",80972, 0.5
+Irinotecan (hydrochloride),"[('Irinotecan (hydrochloride)', 0.5, 'uM')]",239088, 0.5
+Isocorydine,"[('Isocorydine', 5.0, 'uM')]",143853, 5.0
+Ivabradine (hydrochloride),"[('Ivabradine (hydrochloride)', 5.0, 'uM')]",93687, 5.0
+Ivermectin,"[('Ivermectin', 5.0, 'uM')]",116491, 5.0
+Ixazomib,"[('Ixazomib', 0.5, 'uM')]",117404, 0.5
+Ixazomib citrate,"[('Ixazomib citrate', 5.0, 'uM')]",64588, 5.0
+L-Eflornithine (monohydrochloride),"[('L-Eflornithine (monohydrochloride)', 5.0, 'uM')]",88160, 5.0
+L-Thyroxine (sodium salt pentahydrate),"[('L-Thyroxine (sodium salt pentahydrate)', 5.0, 'uM')]",99907, 5.0
+LB-100,"[('LB-100', 0.5, 'uM')]",98372, 0.5
+LJI308,"[('LJI308', 0.5, 'uM')]",42895, 0.5
+LY-2584702 (tosylate salt),"[('LY-2584702 (tosylate salt)', 0.5, 'uM')]",35779, 0.5
+LY2090314,"[('LY2090314', 0.5, 'uM')]",105358, 0.5
+Lactate (calcium),"[('Lactate (calcium)', 5.0, 'uM')]",91532, 5.0
+Lapatinib ditosylate,"[('Lapatinib ditosylate', 0.5, 'uM')]",106743, 0.5
+Larotrectinib,"[('Larotrectinib', 5.0, 'uM')]",87965, 5.0
+Larotrectinib sulfate,"[('Larotrectinib sulfate', 5.0, 'uM')]",103143, 5.0
+Lenalidomide (hemihydrate),"[('Lenalidomide (hemihydrate)', 5.0, 'uM')]",125329, 5.0
+Levobupivacaine (hydrochloride),"[('Levobupivacaine (hydrochloride)', 0.5, 'uM')]",87249, 0.5
+Lidocaine (hydrochloride),"[('Lidocaine (hydrochloride)', 5.0, 'uM')]",108325, 5.0
+Ligustrazine,"[('Ligustrazine', 0.5, 'uM')]",100376, 0.5
+Lipoic acid,"[('Lipoic acid', 5.0, 'uM')]",161564, 5.0
+Lonafarnib,"[('Lonafarnib', 0.5, 'uM')]",136813, 0.5
+Loperamide (hydrochloride),"[('Loperamide (hydrochloride)', 0.5, 'uM')]",111995, 0.5
+Lopinavir,"[('Lopinavir', 0.5, 'uM')]",110978, 0.5
+Lucanthone,"[('Lucanthone', 0.5, 'uM')]",79859, 0.5
+Lumateperone (tosylate),"[('Lumateperone (tosylate)', 5.0, 'uM')]",158412, 5.0
+MK-3903,"[('MK-3903', 0.5, 'uM')]",49568, 0.5
+MK-8353,"[('MK-8353', 0.5, 'uM')]",90122, 0.5
+ML264,"[('ML264', 0.5, 'uM')]",109161, 0.5
+Macitentan,"[('Macitentan', 0.5, 'uM')]",98101, 0.5
+Malotilate,"[('Malotilate', 5.0, 'uM')]",114733, 5.0
+Mebendazole,"[('Mebendazole', 5.0, 'uM')]",127048, 5.0
+Medroxyprogesterone acetate,"[('Medroxyprogesterone acetate', 5.0, 'uM')]",144634, 5.0
+Megestrol,"[('Megestrol', 5.0, 'uM')]",151441, 5.0
+Meloxicam,"[('Meloxicam', 5.0, 'uM')]",73269, 5.0
+Menadione,"[('Menadione', 0.5, 'uM')]",48653, 0.5
+Methotrexate,"[('Methotrexate', 5.0, 'uM')]",137313, 5.0
+Methyl aminolevulinate (hydrochloride),"[('Methyl aminolevulinate (hydrochloride)', 0.5, 'uM')]",128186, 0.5
+Methylprednisolone succinate,"[('Methylprednisolone succinate', 0.5, 'uM')]",37630, 0.5
+Methylthiouracil,"[('Methylthiouracil', 5.0, 'uM')]",192968, 5.0
+Mifepristone,"[('Mifepristone', 0.5, 'uM')]",100010, 0.5
+Minodronic acid,"[('Minodronic acid', 0.5, 'uM')]",151530, 0.5
+Mitoxantrone (dihydrochloride),"[('Mitoxantrone (dihydrochloride)', 5.0, 'uM')]",104478, 5.0
+Monocrotaline,"[('Monocrotaline', 0.5, 'uM')]",103318, 0.5
+Mozavaptan,"[('Mozavaptan', 0.5, 'uM')]",67946, 0.5
+NG25,"[('NG25', 0.5, 'uM')]",64172, 0.5
+NVP-BHG712,"[('NVP-BHG712', 0.5, 'uM')]",47737, 0.5
+Nafamostat (mesylate),"[('Nafamostat (mesylate)', 5.0, 'uM')]",121189, 5.0
+Naproxen,"[('Naproxen', 0.5, 'uM')]",264245, 0.5
+Neratinib,"[('Neratinib', 0.5, 'uM')]",109996, 0.5
+Neratinib (maleate),"[('Neratinib (maleate)', 5.0, 'uM')]",179008, 5.0
+Nevirapine,"[('Nevirapine', 0.5, 'uM')]",90499, 0.5
+Niclosamide (olamine),"[('Niclosamide (olamine)', 0.5, 'uM')]",142991, 0.5
+Nimesulide,"[('Nimesulide', 0.5, 'uM')]",70940, 0.5
+Norepinephrine (hydrochloride),"[('Norepinephrine (hydrochloride)', 5.0, 'uM')]",127669, 5.0
+OTS514,"[('OTS514', 0.5, 'uM')]",91598, 0.5
+Olanzapine,"[('Olanzapine', 5.0, 'uM')]",126079, 5.0
+Oleic acid,"[('Oleic acid', 0.5, 'uM')]",117180, 0.5
+Omeprazole,"[('Omeprazole', 5.0, 'uM')]",166032, 5.0
+Omeprazole (sodium),"[('Omeprazole (sodium)', 0.5, 'uM')]",107900, 0.5
+Orlistat,"[('Orlistat', 0.5, 'uM')]",79215, 0.5
+Ornidazole,"[('Ornidazole', 5.0, 'uM')]",107597, 5.0
+Osimertinib (mesylate),"[('Osimertinib (mesylate)', 0.5, 'uM')]",92099, 0.5
+Ouabain (Octahydrate),"[('Ouabain (Octahydrate)', 5.0, 'uM')]",95975, 5.0
+Oxaliplatin,"[('Oxaliplatin', 0.5, 'uM')]",145385, 0.5
+Oxaprozin,"[('Oxaprozin', 5.0, 'uM')]",93186, 5.0
+PF-06260933,"[('PF-06260933', 0.5, 'uM')]",64803, 0.5
+PH-797804,"[('PH-797804', 0.5, 'uM')]",57320, 0.5
+Paclitaxel,"[('Paclitaxel', 0.5, 'uM')]",150607, 0.5
+Palmatine (chloride),"[('Palmatine (chloride)', 5.0, 'uM')]",140289, 5.0
+Panobinostat,"[('Panobinostat', 0.5, 'uM')]",82458, 0.5
+Pasireotide (acetate),"[('Pasireotide (acetate)', 5.0, 'uM')]",159056, 5.0
+Pemetrexed,"[('Pemetrexed', 0.5, 'uM')]",54389, 0.5
+Pemigatinib,"[('Pemigatinib', 5.0, 'uM')]",43766, 5.0
+Penfluridol,"[('Penfluridol', 0.5, 'uM')]",47532, 0.5
+Pentagastrin,"[('Pentagastrin', 5.0, 'uM')]",210206, 5.0
+Pentamidine (isethionate),"[('Pentamidine (isethionate)', 5.0, 'uM')]",138028, 5.0
+Pentoxifylline,"[('Pentoxifylline', 5.0, 'uM')]",142022, 5.0
+Peretinoin,"[('Peretinoin', 0.5, 'uM')]",67171, 0.5
+Perindopril (erbumine),"[('Perindopril (erbumine)', 5.0, 'uM')]",128465, 5.0
+Pexidartinib (hydrochloride),"[('Pexidartinib (hydrochloride)', 0.5, 'uM')]",111700, 0.5
+Phenylephrine (hydrochloride),"[('Phenylephrine (hydrochloride)', 0.5, 'uM')]",113495, 0.5
+Phenytoin (sodium),"[('Phenytoin (sodium)', 0.5, 'uM')]",62680, 0.5
+Pimitespib,"[('Pimitespib', 0.5, 'uM')]",90616, 0.5
+Pimozide,"[('Pimozide', 5.0, 'uM')]",105684, 5.0
+Pioglitazone,"[('Pioglitazone', 5.0, 'uM')]",138906, 5.0
+Piroxicam,"[('Piroxicam', 5.0, 'uM')]",114478, 5.0
+Pitavastatin (Calcium),"[('Pitavastatin (Calcium)', 0.5, 'uM')]",36062, 0.5
+Plicamycin,"[('Plicamycin', 0.5, 'uM')]",94611, 0.5
+Ponatinib,"[('Ponatinib', 5.0, 'uM')]",136670, 5.0
+Posaconazole,"[('Posaconazole', 5.0, 'uM')]",118566, 5.0
+Pralsetinib,"[('Pralsetinib', 0.5, 'uM')]",62837, 0.5
+Pravastatin (sodium),"[('Pravastatin (sodium)', 0.5, 'uM')]",247922, 0.5
+Procainamide (hydrochloride),"[('Procainamide (hydrochloride)', 0.5, 'uM')]",61040, 0.5
+Proglumide,"[('Proglumide', 5.0, 'uM')]",91775, 5.0
+Pyridoxine,"[('Pyridoxine', 5.0, 'uM')]",126008, 5.0
+Pyridoxine (hydrochloride),"[('Pyridoxine (hydrochloride)', 5.0, 'uM')]",142400, 5.0
+Quinestrol,"[('Quinestrol', 5.0, 'uM')]",179943, 5.0
+Quinidine (15% dihydroquinidine),"[('Quinidine (15% dihydroquinidine)', 0.5, 'uM')]",100971, 0.5
+RMC-6236,"[('RMC-6236', 0.5, 'uM')]",133764, 0.5
+Radotinib,"[('Radotinib', 5.0, 'uM')]",123974, 5.0
+Ralimetinib dimesylate,"[('Ralimetinib dimesylate', 5.0, 'uM')]",52247, 5.0
+Raltitrexed,"[('Raltitrexed', 5.0, 'uM')]",204991, 5.0
+Ranolazine,"[('Ranolazine', 0.5, 'uM')]",108938, 0.5
+Rapamycin,"[('Rapamycin', 5.0, 'uM')]",141045, 5.0
+Regorafenib,"[('Regorafenib', 0.5, 'uM')]",190983, 0.5
+Relugolix,"[('Relugolix', 5.0, 'uM')]",184750, 5.0
+Resveratrol,"[('Resveratrol', 5.0, 'uM')]",162464, 5.0
+Retinoic acid,"[('Retinoic acid', 5.0, 'uM')]",173699, 5.0
+Ribociclib,"[('Ribociclib', 5.0, 'uM')]",100189, 5.0
+Rifaximin,"[('Rifaximin', 0.5, 'uM')]",93528, 0.5
+Riluzole hydrochloride,"[('Riluzole hydrochloride', 5.0, 'uM')]",184513, 5.0
+Rimonabant,"[('Rimonabant', 5.0, 'uM')]",132676, 5.0
+Rimonabant (Hydrochloride),"[('Rimonabant (Hydrochloride)', 5.0, 'uM')]",104121, 5.0
+Ritonavir,"[('Ritonavir', 5.0, 'uM')]",132960, 5.0
+Ropivacaine (hydrochloride monohydrate),"[('Ropivacaine (hydrochloride monohydrate)', 5.0, 'uM')]",146496, 5.0
+Rosiglitazone,"[('Rosiglitazone', 0.5, 'uM')]",90486, 0.5
+Roxadustat,"[('Roxadustat', 0.5, 'uM')]",87961, 0.5
+Rucaparib (phosphate),"[('Rucaparib (phosphate)', 5.0, 'uM')]",131567, 5.0
+Rutin (trihydrate),"[('Rutin (trihydrate)', 0.5, 'uM')]",98403, 0.5
+S-Adenosyl-L-methionine (disulfate tosylate),"[('S-Adenosyl-L-methionine (disulfate tosylate)', 5.0, 'uM')]",160516, 5.0
+SBI-0640756,"[('SBI-0640756', 5.0, 'uM')]",24553, 5.0
+Sacubitril/Valsartan,"[('Sacubitril/Valsartan', 0.5, 'uM')]",132151, 0.5
+Salicylic acid,"[('Salicylic acid', 5.0, 'uM')]",119239, 5.0
+Sapanisertib,"[('Sapanisertib', 5.0, 'uM')]",101119, 5.0
+Saquinavir,"[('Saquinavir', 5.0, 'uM')]",89487, 5.0
+Selinexor ,"[('Selinexor ', 5.0, 'uM')]",101574, 5.0
+Sildenafil,"[('Sildenafil', 5.0, 'uM')]",116963, 5.0
+Silodosin,"[('Silodosin', 0.5, 'uM')]",69699, 0.5
+Simotinib,"[('Simotinib', 0.5, 'uM')]",57360, 0.5
+Sinomenine,"[('Sinomenine', 5.0, 'uM')]",133282, 5.0
+Sivelestat (sodium tetrahydrate),"[('Sivelestat (sodium tetrahydrate)', 5.0, 'uM')]",123102, 5.0
+Sodium Salicylate,"[('Sodium Salicylate', 5.0, 'uM')]",162809, 5.0
+Sonidegib,"[('Sonidegib', 0.5, 'uM')]",42198, 0.5
+Sulfatinib,"[('Sulfatinib', 0.5, 'uM')]",92747, 0.5
+Sulfisoxazole,"[('Sulfisoxazole', 5.0, 'uM')]",139543, 5.0
+Sunitinib,"[('Sunitinib', 0.5, 'uM')]",77604, 0.5
+TAK-733,"[('TAK-733', 0.5, 'uM')]",43308, 0.5
+TAK-901,"[('TAK-901', 5.0, 'uM')]",66754, 5.0
+Tadalafil,"[('Tadalafil', 0.5, 'uM')]",134211, 0.5
+Talc,"[('Talc', 5.0, 'uM')]",110864, 5.0
+Tazarotene,"[('Tazarotene', 5.0, 'uM')]",105889, 5.0
+Temsirolimus,"[('Temsirolimus', 5.0, 'uM')]",148092, 5.0
+Temuterkib,"[('Temuterkib', 0.5, 'uM')]",61126, 0.5
+Terfenadine,"[('Terfenadine', 5.0, 'uM')]",138528, 5.0
+Tetracycline (hydrochloride),"[('Tetracycline (hydrochloride)', 5.0, 'uM')]",110667, 5.0
+Thymol,"[('Thymol', 5.0, 'uM')]",117029, 5.0
+Thymopentin,"[('Thymopentin', 0.5, 'uM')]",81923, 0.5
+Tirabrutinib,"[('Tirabrutinib', 0.5, 'uM')]",114017, 0.5
+Tirabrutinib (hydrochloride),"[('Tirabrutinib (hydrochloride)', 5.0, 'uM')]",111069, 5.0
+Tofacitinib,"[('Tofacitinib', 5.0, 'uM')]",138672, 5.0
+Tofacitinib (citrate),"[('Tofacitinib (citrate)', 5.0, 'uM')]",136024, 5.0
+Tolcapone,"[('Tolcapone', 5.0, 'uM')]",178341, 5.0
+Tolmetin,"[('Tolmetin', 0.5, 'uM')]",121428, 0.5
+Tomivosertib,"[('Tomivosertib', 0.5, 'uM')]",99710, 0.5
+Topotecan (hydrochloride),"[('Topotecan (hydrochloride)', 0.5, 'uM')]",211920, 0.5
+Torkinib,"[('Torkinib', 0.5, 'uM')]",122007, 0.5
+Trametinib,"[('Trametinib', 5.0, 'uM')]",256749, 5.0
+Trametinib (DMSO_TF solvate),"[('Trametinib (DMSO_TF solvate)', 0.5, 'uM')]",117370, 0.5
+Tranilast,"[('Tranilast', 0.5, 'uM')]",97651, 0.5
+Triamcinolone,"[('Triamcinolone', 5.0, 'uM')]",125916, 5.0
+Triclosan,"[('Triclosan', 5.0, 'uM')]",163741, 5.0
+Trifluridine,"[('Trifluridine', 5.0, 'uM')]",130861, 5.0
+Trimetrexate,"[('Trimetrexate', 5.0, 'uM')]",135730, 5.0
+Tubulin inhibitor 6,"[('Tubulin inhibitor 6', 0.5, 'uM')]",132938, 0.5
+Tucatinib,"[('Tucatinib', 0.5, 'uM')]",98297, 0.5
+Tucidinostat,"[('Tucidinostat', 5.0, 'uM')]",148494, 5.0
+ULK-101,"[('ULK-101', 0.5, 'uM')]",51875, 0.5
+Uridine,"[('Uridine', 5.0, 'uM')]",202116, 5.0
+Valdecoxib,"[('Valdecoxib', 5.0, 'uM')]",97409, 5.0
+Vandetanib,"[('Vandetanib', 5.0, 'uM')]",110663, 5.0
+Vemurafenib,"[('Vemurafenib', 0.5, 'uM')]",186077, 0.5
+Verapamil,"[('Verapamil', 0.5, 'uM')]",81397, 0.5
+Verteporfin,"[('Verteporfin', 0.5, 'uM')]",73474, 0.5
+Vilanterol,"[('Vilanterol', 5.0, 'uM')]",135068, 5.0
+Vinblastine (sulfate),"[('Vinblastine (sulfate)', 5.0, 'uM')]",124230, 5.0
+Vismodegib,"[('Vismodegib', 5.0, 'uM')]",75791, 5.0
+Vitamin K4,"[('Vitamin K4', 5.0, 'uM')]",99934, 5.0
+Volasertib,"[('Volasertib', 0.5, 'uM')]",83536, 0.5
+Voriconazole,"[('Voriconazole', 0.5, 'uM')]",99434, 0.5
+Vortioxetine,"[('Vortioxetine', 0.5, 'uM')]",106987, 0.5
+XRK3F2,"[('XRK3F2', 5.0, 'uM')]",84851, 5.0
+Zileuton,"[('Zileuton', 5.0, 'uM')]",98038, 5.0
+c-Kit-IN-1,"[('c-Kit-IN-1', 0.5, 'uM')]",99067, 0.5
+crizotinib,"[('crizotinib', 0.5, 'uM')]",95600, 0.5
+olaparib,"[('olaparib', 0.5, 'uM')]",136783, 0.5
+palbociclib,"[('palbociclib', 0.5, 'uM')]",91681, 0.5
+venetoclax,"[('venetoclax', 0.5, 'uM')]",118167, 0.5
+vincristine,"[('vincristine', 0.5, 'uM')]",35862, 0.5
+γ-Oryzanol,"[('γ-Oryzanol', 5.0, 'uM')]",103024, 5.0