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Projects in Awesome Lists tagged with virtual-screening

A curated list of projects in awesome lists tagged with virtual-screening .

https://github.com/rdk/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.

binding-sites bioinformatics drug-discovery groovy java ligand machine-learning mmcif molecular-structures p2rank pdb protein-ligand-docking protein-ligand-interactions protein-structure protein-surface proteins pymol random-forest structural-bioinformatics virtual-screening

Last synced: 12 Apr 2025

https://github.com/aamini/chemprop

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

active-learning bayesian-optimization chemistry drug-discovery evidential-deep-learning molecule neural-network uncertainty virtual-screening

Last synced: 23 Oct 2025

https://github.com/seonghwanseo/pharmaconet

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

deep-learning drug-discovery instance-segmentation machine-learning pharmacophore pharmacophore-modelling virtual-screening

Last synced: 12 May 2025

https://github.com/radifar/pyplif-hippos

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

autodock-vina drug-discovery interaction-fingerprinting molecular-docking virtual-screening

Last synced: 21 Oct 2025

https://github.com/filipspl/fingernat-ml

Data accompanying the manuscript on SIFts- and ML-based methods in Virtual Screening for RNA binding ligands.

benchmark rna rna-ligand virtual-screening

Last synced: 21 Feb 2026

https://github.com/gitter-lab/active-learning-drug-discovery

Iterative chemical screening pipeline for drug discovery

active-learning drug-discovery virtual-screening

Last synced: 29 Oct 2025

https://github.com/apahl/vstools

Utilities for analyzing and reporting results from Smina virtual screens

3dmol go smina virtual-screening

Last synced: 13 May 2025

https://github.com/unixjunkie/acp4

AutoCorrelation of Pharmacophore Features

autocorrelation binding-site ligand ocaml-program pharmacophore virtual-screening

Last synced: 05 Feb 2026

https://github.com/quantori/scip-rdock

rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. This fork adds changes to rDock that allow it to be a part of DockingFactory.

docking drug-discovery molecular-docking virtual-screening

Last synced: 13 May 2026

https://github.com/quantori/scip-dockingfactory-bundle

Docking Factory is a tool to automate molecular docking runs on an HPC cluster using the Dask framework. DockingFactory provides unified way of running molecular docking with different software backends: AutoDock Vina, Smina, Qvina2, and rDock.

dask docking drug-discovery hpc molecular-docking python virtual-screening

Last synced: 25 Feb 2025

https://github.com/adam-maz/cns_mpo_calculator

Here I provide some code that enables users to calculate CNS MPO score for their molecules, based on the SMILES and known pKa values.

chemoinformatics cnsmpo computer-aided-drug-design descriptors filter medicinal-chemistry object-oriented-programming python rdkit virtual-screening

Last synced: 01 Mar 2026

https://github.com/arudzinska/awroc_calculation

[Master Thesis 2017] Scripts for calculating metrics to assess performance of a drug design software.

drug-discovery receiver-operating-characteristic virtual-screening

Last synced: 09 Apr 2025

https://github.com/amarkar7/autodockvina_batchdocking

A complete step-by-step pipeline to dock multiple ligands using AutoDock Vina. Includes ligand preparation, file format conversion, batch docking, and result extraction.

autodock-vina bioinformatics docking molecular-docking openbabel perl rdkit shell virtual-screening

Last synced: 02 May 2026

https://github.com/quantori/scip-dockingfactory

Docking Factory is a tool to automate molecular docking runs on an HPC cluster using the Dask framework. DockingFactory provides unified way of running molecular docking with different software backends: AutoDock Vina, Smina, Qvina2, and rDock.

dask docking drug-discovery hpc molecular-docking python virtual-screening

Last synced: 22 Apr 2026

https://github.com/quantori/scip-smina

Smina is fork of AutoDock Vina that is customized to better support scoring function development and high-performance energy minimization. smina is maintained by David Koes at the University of Pittsburgh and is not directly affiliated with the AutoDock project. This fork of Smina adds changes that allow it to run as a part of DockingFactory.

docking drug-discovery molecular-docking virtual-screening

Last synced: 10 Jun 2025

https://github.com/giatraskon/pten-moleculardynamics-drugdesign

Comprehensive molecular dynamics simulations and drug design analysis for PTEN protein: workflows include protein dynamics, binding site detection, ligand screening, and filtering for therapeutic discovery.

bioinformatics cadd charmm chembioserver clustering computer-aided-drug-design docking drug-design glide maestro mds molecular-dynamics-simulation namd2 pten qikprop sitemap structural-biology trajectory-analysis virtual-screening vmd

Last synced: 31 Mar 2025

https://github.com/anandsahuofficial/tbxt-hit-id

Multi-signal computational pipeline for TBXT G177D (Brachyury), chordoma's master regulator. TBXT Hackathon 2026.

autodock-vina boltz-2 chordoma computational-chemistry drug-discovery gnina hit-identification mmgbsa muni-bio onepot openmm pillar-vc qsar rdkit rowan tbxt tbxt-hackathon-2026 virtual-screening

Last synced: 15 May 2026

https://github.com/adam-maz/multimodal-fcnn-classifier

Here we provide fCNN, multimodal small drug screening toolkit based on Morgan fingerprints and images of simulated (Docking, DFT) molecules.

5-ht6 chemoinformatics cnn dft-calculations fingerprints medicinal-chemistry molecular-docking multimodal-deep-learning transfer-learning virtual-screening

Last synced: 08 Oct 2025

https://github.com/quantori/scip-dockinginterface

DockingInterface is a Python wrapper for open-source molecular docking programs: Autodock Vina, Smina, QVina2, and rDock.

docking drug-discovery molecular-docking python virtual-screening

Last synced: 25 Feb 2025

https://github.com/quantori/scip-vina

AutoDock Vina is one of the fastest and most widely used open-source docking engines. It is based on a simple scoring function and rapid gradient-optimization conformational search. It was originally designed and implemented by Dr. Oleg Trott in the Molecular Graphics Lab. This fork of Vina adds changes that allow it to be a part of DockingFactory.

docking drug-discovery molecular-docking virtual-screening

Last synced: 25 Feb 2025

https://github.com/S2026NG/BioAgentFlow

Lightweight AI drug virtual screening platform for biologic industry. Nearly 20 years of expertise in biopharma R&D, manufacturing, quality and regulatory affairs.

bioinformatics diffdock drug-discovery esmfold molecular-docking protein-structure virtual-screening

Last synced: 22 May 2026

https://github.com/denoptim-project/catalyst_evaluator

Data, scripts, and software tools for automated evaluation of Ru-based catalysts for olefin metathesis.

catalysis de-novo-design molecular-descriptors molecular-design olefin-metathesis ruthenium virtual-screening

Last synced: 11 Feb 2026

https://github.com/quantori/scip-qvina

Quick Vina 2 is a fast and accurate molecular docking tool, attained at accurately accelerating AutoDock Vina. This fork of QVina 2 adds changes that allow it to run as part of DockingFactory.

docking drug-discovery molecular-docking virtual-screening

Last synced: 29 Oct 2025

https://github.com/adam-maz/virtual_screening

Within this repository I present scripts that can be helpful during virtual screening in drug design & development.

clusterization jupyter-notebook k-means-clustering maestro-schrodinger medicinal-chemistry molecular-fingerprints pandas python rdkit scikit-learn scoring-functions virtual-screening

Last synced: 04 May 2026