virtual-screening topic
DeepPurpose
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
p2rank
P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
molpal
active learning for accelerated high-throughput virtual screening
chemprop
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
pyscreener
pythonic interface to virtual screening software
screenlamp
screenlamp is a Python toolkit for hypothesis-driven virtual screening
PyPLIF-HIPPOS
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
DENOPTIM
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
PharmacoNet
Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)