The data are structures of dipeptides, tripeptides and tetrapeptides constructed from all possible combinations of 20 natural and common amino acids. The data are related to a data article in Data in
The reliable integration of structural and bioactivity data remains a significant bottleneck in computational chemistry and cheminformatics. While curated databases such as PDBbind and ChEMBL provide
This dataset includes small molecules which were used in our paper "ClassicalGSG: Prediction of logP Using Classical Molecular Force Fields and Geometric Scattering for Graph." It contains multiple te
Table A. The results of the molecular docking between target and library of natural compounds. Table B. Data on the chemical and physical properties of reference and lead compounds. Table C. The molar
The preprocessed PDBbind2020 dataset for paper "FABind: Fast and Accurate Protein-Ligand Binding" with associated code at https://github.com/QizhiPei/FABind. The dataset files are saved as .pt and lmd
