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

P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.

active learning for accelerated high-throughput virtual screening

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

Official repository for the Deep Docking protocol

pythonic interface to virtual screening software

RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

Lo-Hi Splitter for Modern Splits of Molecular Datasets

rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It is designed for High Throughput Virtual Screening (HTVS) campaigns and Binding Mode prediction studies.

LABODOCK: A Colab-Based Molecular Docking Tools

All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

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

Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning

screenlamp is a Python toolkit for hypothesis-driven virtual screening

Open source code for DyScore

Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software

Ligand-based Virtual Screening using Deep Learning