A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Functi...
P2Rank: Protein-ligand binding site prediction tool based on machine lea...
active learning for accelerated high-throughput virtual screening
Fast and scalable uncertainty quantification for neural molecular proper...
pythonic interface to virtual screening software
RxDock is a fork of rDock. Note: the latest code is under development. P...
Lo-Hi Splitter for Modern Splits of Molecular Datasets