This is one of the datasets used in the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via Reactive Building Blocks". It utilizes the 3D-Generative-SBDD's index f
Predicting the docking conformation of a ligand in the protein binding site (pocket), i.e., protein–ligand docking, is crucial for drug discovery. Traditional docking methods have a long inference tim
This dataset contains QSAR data (from ChEMBL version 17) showing activity values (unit is pseudo-pCI50) of several compounds on drug target ChEMBL_ID: CHEMBL6194 (TID: 102805), and it has 39 rows and
