1. Research introduction A pharmacophore-based SMARTS reaction-driven virtual chemical library (MOLSMARTS and atom base library generation (MOLHYBRID), which both can generate chemically valid, synthe
Data sets containing docking poses, structure-activity relationship matrix (SARM) train-test splitting, and 2048 bits extended connectivity fingerprint (ECFP) descriptors for six biological targets. P
Ligand Binding Affinity (LBA) dataset from the ATOM3D project. This upload includes five zipped data directories: Full, unsplit dataset in LMDB format Split datasets at 60% sequence identity, w
