Virtual Screening Python Packages

deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

pyscreener

pythonic interface to virtual screening software

docktgrid

Generate customized voxel representations of protein-ligand complexes using GPU.

smiles-featurizers

A python library for extracting molecular SMILES embeddings from language models pre-trained with various objectives and/or architectures.

lohi-splitter

Train-test splitter for Lead Optimization and Hit Identification tasks.

pyplif-hippos

HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS