Datasets:
Tasks:
Tabular Classification
Modalities:
Text
Formats:
csv
Languages:
English
Size:
100K - 1M
Tags:
cheminformatics
virtual-screening
ligand-based-screening
molecular-similarity
drug-discovery
benchmark
License:
File size: 1,425 Bytes
a2e9498 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 | {
"target_id": "aa2ar",
"random_state": 42,
"uniprot_ids": [
"P29274",
"P30543",
"P46616"
],
"pfam_ids": [
"PF00001",
"PF07361"
],
"split_mode": "butina_representatives",
"split_kwargs": {
"max_total_actives": 1000,
"known_frac": 0.1,
"known_min": 10,
"known_max": 200,
"test_to_known_ratio": 10,
"test_min": 50,
"test_max": 1000,
"nontrivial_tanimoto_cutoff": 0.8,
"fallback_if_short": "allow_short",
"random_state": 42,
"butina_cutoff": 0.8,
"butina_radius": 2,
"butina_nbits": 1024
},
"min_known_for_eval": 50,
"source_file": "resultados_EF_repeticiones_con_inactivos_10_90/seed_42/unknown_active_sets_by_target.csv",
"putative_inactives": {
"scope": "per_random_state",
"path": "aa2ar/random_state_42/putative_inactives.csv",
"derivation": "pool_ids excluding evaluation_actives",
"sha256_ids": "09ca82a99ea5a3b2d13a34522ce2c4e068eb8f58386b8c246a6582d12fc2a32f"
},
"pool_negative_sampling": {
"source": "pool_ids from unknown_active_sets_by_target.csv",
"original_function": "build_eval_pool_ids",
"ratio_neg_to_pos": 200,
"random_state": 0,
"n_bg_cap": null
},
"counts": {
"n_active_total_raw": 6217,
"n_inactive_total_raw": 826593,
"n_known_actives": 91,
"n_evaluation_actives": 820,
"n_pool_evaluation_actives": 820,
"n_putative_inactives": 164000
}
}
|