We present MoleculeCLA: a large-scale dataset consisting of approximately 140,000 small molecules derived from computational ligand-target binding analysis, providing nine properties that cover chemical, physical, and biological aspects.
Aspect
Glide Property (Abbreviation)
Description
Molecular Characteristics
Chemical
glide_lipo (lipo)
Hydrophobicity
Atom type, number
glide_hbond (hbond)
Hydrogen bond formation propensity
Atom type, number
Physical… See the full description on the dataset page:
https://huggingface.co/datasets/anonymousxxx/MoleculeCLA.
