File size: 1,235 Bytes
c534906 4640379 86f7314 c534906 86f7314 |
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 |
---
license: apache-2.0
dataset_info:
features:
- name: Smiles
dtype: string
- name: DockingScore
dtype: float64
- name: dG
dtype: float64
- name: dGError
dtype: float64
splits:
- name: train
num_bytes: 641714
num_examples: 8997
- name: test
num_bytes: 71163
num_examples: 1000
download_size: 315048
dataset_size: 712877
configs:
- config_name: default
data_files:
- split: train
path: data/train-*
- split: test
path: data/test-*
tags:
- molecule
- chemistry
- smiles
- free_energy
size_categories:
- 1K<n<10K
---
Molecular dataset: 10,000 TYK2 inhibitors (SMILES strings) with Docking scores and Relative Binding Free Energy (dG)
Dataset from paper:
James Thompson, W Patrick Walters, Jianwen A Feng, Nicolas A Pabon, Hongcheng Xu, Michael Maser, Brian B Goldman, Demetri Moustakas, Molly Schmidt, Forrest York,
Optimizing active learning for free energy calculations, Artificial Intelligence in the Life Sciences, Volume 2, 2022, 100050, ISSN 2667-3185,
https://doi.org/10.1016/j.ailsci.2022.100050.
https://www.sciencedirect.com/science/article/pii/S2667318522000204
original source: https://github.com/google-research/google-research/tree/master/al_for_fep |