Datasets:

SupraBench
/

SAMPL4-FEAT

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.

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

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