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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
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