virtual-screening

There are 78 repositories under virtual-screening topic.

  • apahl/vstools

    Utilities for analyzing and reporting results from Smina virtual screens

    Language:HTML4302

  • gautammalik-git/AutoDockPipeline

    Your one-stop solution for protein-ligand docking. This pipeline simplifies molecular docking, helping researchers study protein-ligand interactions efficiently. It offers clear instructions and customizable options for easy virtual screening. Simplify drug discovery, explore confidently!

    Language:Python4100

  • sabifo4/VSpipe

    VSpipe - A pipeline to carry out virtual screenings

    4100
  • PDB-CAT

    URV-cheminformatics/PDB-CAT

    PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the ligand, and checking for any mutations in the sequence.

    Language:Python410

  • gu-yaowen/GGAP-CPI

    Mitigating Activity Cliff-induced Discrepancies in Deep Learning of Compound-Protein Interaction

    Language:Python3200

  • jwxia2014/MUBD-DecoyMaker2.0

    MUBD-DecoyMaker2.0 is an easy-to-use computational tool to build maximal unbiased benchmarking sets for assessment of virtual screening approaches.

    3111

  • mrueda/ALiBERO

    Software for performing Automatic Ligand-guided Backbone Ensemble Receptor Optimization with ICM

    Language:Perl3300

  • arudzinska/awROC_calculation

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

    Language:Python2103

  • cpfpengfei/NIRII-ML-Design

    Prediction model used in the paper: Accelerated Design of Near-Infrared-II Molecular Fluorophores via First-Principle Understanding and Machine Learning.

    Language:Python2210

  • Fraunhofer-ITMP/E3_binder_Model

    Source code and dataset for paper titled "Pharmacophore-based ML model to predict ligand selectivity for E3 ligase binders"

    Language:R2000

  • 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.

    Language:Python2100

  • 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.

    Language:C++2201

  • taneishi/PCA

    Principal Component Analysis with Python

    Language:Python2101

  • tonibois/KeggDrugVirtualScreening

    A software for analysis and fast virtual screen of KEGG_DRUG molecular database of accepted drugs classificated by ATC codes

    Language:HTML2103

  • hikarimusic/seq2pot

    Prediction of Potency between Molecules and Targets by Sequence-Based Neural Network with Application in Virtual Screening

    Language:Python120

  • jwxia2014/MUBD-hCRs

    Maximal Unbiased Benchmarking Datasets for human Chemokine Receptors Family

    1100

  • michabirklbauer/protein_docking

    Automatic identification of important interactions and interaction-frequency-based scoring in protein-ligand complexes

    Language:Jupyter Notebook1110

  • 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.

    Language:MATLAB110

  • 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.

    Language:C++120

  • SamuelHomberg/virtual_screening_example

    A short notebook with a similarity based virtual screening example.

    Language:Jupyter Notebook1100

  • StructuralGenomicsConsortium/CNP18-DENVRdrp-VirtualScreen

    An SGC Chemical Networks Project devoted to the DENV Rdrp, focusing specifically on the results from a virtual screening campaign of the Enamine REAL space to identify hits. Use the link below to learn about other READDI-AViDD projects.

    1160

  • Amirreza-Mousavi/FjTAL_Virtual_Screening_QND

    A quick and dirty virtual screening task for potential ligands of Flavobacterium johnsoniae Tyrosine Ammonia Lyase (FjTAL)

    Language:Shell0100

  • asolbas/LeadDiscovery

    The aim of this project was to create a computational pipeline for the identification of drug candidates for JAK-family kinases, which are a group of proteins involved in inflamatory diseases such as rheumatoid arthritis or psoriasis.

    Language:Jupyter Notebook0100

  • denoptim-project/catalyst_evaluator

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

    Language:Jupyter Notebook0110

  • jRicciL/Poster-ProteinsCNN-webApp

    Interactive web app developed using dash and python. Deployed on Heroku.

    Language:Python0200

  • kamenpp/bioactivity_prediction

    Ligand-based virtual screening with bacterial targets

    Language:Jupyter Notebook01

  • Pharmacelera/Query-models-to-3DLBVS

    Data set (DUDE+ Diverse) and scripts from the article: On the relevance of query definition in the performance of 3D ligand-based virtual screening

    Language:Python0101

  • RackS103/Batch-HTVS

    A Bash script to submit batch jobs to ORCA, OpenBabel, MGLTools, and Autodock Vina. Automatically checks for syntax errors in ORCA input files, and can also identify ORCA runtime crashes. Organizes log files into individual directories, and creates an easy to read results summary text file. Created by Rac Mukkamala

    Language:Python0100

  • StructuralGenomicsConsortium/CNP20-CHIKVhelicase-VirtualScreen

    An SGC Open Chemistry Networks Project (number 20) dedicated to finding hits vs CHIKV nsp2 helicase based on a Virtual Screen of Enamine REAL compounds.

    0100

  • gandhi-group-biomolecular/docking-oxazolidinone-dataset

    Structure availability for dataset used in oxazolidinone docking and virtual screening

    10

  • jRicciL/Taller_Simulacion_Molecular

    Taller de docking molecular y dinámica molecular

    Language:Jupyter Notebook201

  • Lambda-UFPB/PharMisa

    Automated pipeline for pharmacophore based virtual screening using the interface of pharmit interactive exploration of chemical space and ADMET analysis using ADMETLAB 2.0 API

    Language:Python10

  • quantori/scip-dockinginterface

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

    Language:MATLAB20

  • 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.

    Language:C++20

  • 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.

    Language:C++20

  • taneishi/HIV_dataset

    HIV Antiviral Screening dataset

    Language:Python10