| --- |
| license: mit |
| language: |
| - en |
| tags: |
| - chemistry |
| - host-guest |
| - supramolecular |
| - cucurbituril |
| - cb7 |
| - molecular-features |
| pretty_name: SAMPL4 CB[7] Guest Features |
| size_categories: |
| - n<1K |
| configs: |
| - config_name: default |
| data_files: |
| - split: test |
| path: sampl4_features.csv |
| --- |
| |
| # SAMPL4-FEAT |
|
|
| Physics- and docking-derived feature table for the **14 CB[7] (cucurbit[7]uril) guest molecules** |
| of the [SAMPL4 host–guest blind prediction challenge](https://pubmed.ncbi.nlm.nih.gov/24459881). |
|
|
| Each row is one guest, identified by molecular name, InChIKey, and SMILES, followed by a set of |
| normalized interpretable scores (`S_*`) and the raw physics/docking descriptors they are derived from. |
|
|
| ## Columns (41) |
|
|
| **Identity + label (4)** |
| - `name` — common name of the guest |
| - `inchikey` — standard InChIKey |
| - `smiles` — protonated SMILES used for docking |
| - `true_logka` — measured association constant logKa (base-10). Official SAMPL4 CB[7] |
| experimental values (Isaacs lab; ITC/NMR), converted from ΔG via logKa = −ΔG/(2.303·RT) |
| at 298 K. Source: SAMPL4 host–guest challenge, DOI 10.1007/s10822-014-9735-1. Note: SAMPL4 |
| reports a single value for 2-norbornylamine, so its exo/endo rows share logKa = 8.14. |
|
|
| **Normalized scores (13)** — `S_*` in `[0, 1]` |
| `S_charge`, `S_hydrophobic`, `S_rigidity`, `S_desolvation`, `S_packing`, `S_occupancy`, |
| `S_shape`, `S_conformer_diversity`, `S_boltzmann_concentration`, `S_portal`, `S_accessibility`, |
| `S_orientation`, `S_bad` |
|
|
| **Raw physics / docking descriptors (24)** |
| `DockingScore`, `Pose_Energy`, `Distance_to_Cavity_Center`, `Distance_to_Portal`, |
| `Insertion_Depth`, `Packing_Coefficient`, `Occupancy`, `Hydrophobic_Occupancy`, |
| `Shape_Complementarity`, `Steric_Clash`, `Guest_CB7_Min_Distance`, `Pose_RMSD_to_Template`, |
| `Portal_Compatibility`, `Positive_Center_to_Portal_Distance`, `Positive_Center_Orientation`, |
| `Charge_Accessibility`, `Portal_Facing_Accessibility`, `HBond_Count`, `HBond_Geometry`, |
| `Carbonyl_Oxygen_Contact_Count`, `Hydrophobic_Contact`, `Polar_Contact_Penalty`, |
| `Bad_Group_Portal_Exposure`, `Desolvation_Penalty` |
|
|
| ## Guests (14) |
|
|
| 1-Adamantylamine · 2-Norbornylamine (exo) · 2-Norbornylamine (endo) · Cyclooctylamine · |
| 3-Hydroxy-1-adamantylamine · Isoborneolamine · Cycloheptylamine · Cyclohexylamine · |
| Neopentylamine · p-Xylylenediamine · 1-(2-Aminoethyl)piperazine · trans-1,2-Diaminocyclohexane · |
| 4-Aminocyclohexanol (trans) · 6-Amino-1-hexanol |
|
|
| ## Usage |
|
|
| ```python |
| from datasets import load_dataset |
| |
| ds = load_dataset("SupraBench/SAMPL4-FEAT", split="test") |
| print(ds[0]["name"], ds[0]["inchikey"], ds[0]["DockingScore"]) |
| ``` |
|
|
| ## Citation |
|
|
| Muddana, H. S., et al. *The SAMPL4 host–guest blind prediction challenge: an overview.* |
| J. Comput. Aided Mol. Des. (2014). https://pubmed.ncbi.nlm.nih.gov/24459881 |
|
|
