virtual-screening

There are 77 repositories under virtual-screening topic.

  • kexinhuang12345/DeepPurpose

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

    Language:Jupyter Notebook93231129267
  • p2rank

    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.

    Language:Groovy23095932

  • coleygroup/molpal

    active learning for accelerated high-throughput virtual screening

    Language:Jupyter Notebook15862735

  • aamini/chemprop

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

    Language:Python1057116

  • jamesgleave/DD_protocol

    Official repository for the Deep Docking protocol

    Language:Python8731028

  • coleygroup/pyscreener

    pythonic interface to virtual screening software

    Language:Python8172331

  • rxdock/rxdock

    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]

    Language:C++672019

  • SteshinSS/lohi_splitter

    Lo-Hi Splitter for Modern Splits of Molecular Datasets

    Language:Jupyter Notebook51300

  • CBDD/rDock

    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.

    Language:C++4366621

  • denoptim-project/DENOPTIM

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

    Language:Java3146010

  • RyanZR/labodock

    LABODOCK: A Colab-Based Molecular Docking Tools

    Language:Jupyter Notebook30259

  • SeonghwanSeo/PharmacoNet

    Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)

    Language:Python29323

  • radifar/PyPLIF-HIPPOS

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

    Language:Python26428

  • rasbt/screenlamp

    screenlamp is a Python toolkit for hypothesis-driven virtual screening

    Language:Python224111

  • jRicciL/ML-ensemble-docking

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

    Language:Jupyter Notebook21208

  • YanjunLi-CS/dyscore

    Open source code for DyScore

    Language:Python20314
  • automated-qsar-framework

    LabMolUFG/automated-qsar-framework

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

    18307

  • taneishi/DeepLBVS

    Ligand-based Virtual Screening using Deep Learning

    Language:Python16316

  • tsudalab/ACP4

    AutoCorrelation of Pharmacophore Features

    Language:OCaml15102

  • MoleculeTransformers/smiles-featurizers

    Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.

    Language:Python14120

  • mcsorkun/V2DB

    V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.

    Language:Python12108

  • XiaohuaZhangLLNL/conveyorlc

    A pipeline to do virtual screening

    Language:C++10344
  • DockM8

    DrugBud-Suite/DockM8

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

    Language:Jupyter Notebook90170

  • filipsPL/tox21_dataset

    Datasets used in the tox21 challenge

    9312

  • psa-lab/siteinterlock

    A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed by graph theoretic constraint counting on the covalent and noncovalent bond network. Raschka et al. (2016) Proteins: Structure, Function, and Bioinformatics

    Language:Python9204

  • alvesvm/sars-cov-mpro

    QSAR models and putative agents identified against SARS-CoV-2

    Language:Jupyter Notebook8103

  • gitter-lab/pria_lifechem

    Virtual screening on PriA-SSB and RMI-FANCM with the LifeChem library

    Language:Jupyter Notebook8741

  • quantaosun/Zinc-Million

    Open-Sourced. Millions of small molecules will be downloaded from the ZINC database in 3D SDF file format, with one click, to get ready for a large scale virtual screening for certain protein target.

    Language:Jupyter Notebook8104
  • docktgrid

    gmmsb-lncc/docktgrid

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

    Language:Python7002

  • dehaenw/RiFF

    Reaction-informed Fusion of Fragments (RiFF

    Language:Python6200

  • gitter-lab/pria-ams-enamine

    Virtual screening on PriA-SSB with the AMS and Enamine REAL libraries

    Language:Jupyter Notebook6501

  • filipsPL/fingernat-ml

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

    5200

  • jwxia2014/MUBD-HDACs

    Maximal Unbiased Benchmarking Datasets for Histone Deacetylases and Sirtuin Family

    5100

  • taoshen99/MUBDsyn

    The official repository for the CBM paper "Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening".

    Language:Python5200
  • 2040FBDBIC

    UAMCAntwerpen/2040FBDBIC

    This repository contains all the course materials that are used in the "Chemo-informatics and computational drug design" course teaches at the University of Antwerp (Belgium)

    Language:Jupyter Notebook4202

  • ZHR2PKU/RPDUAA

    Rational Protein Design with Unnatural Amino Acids (the RPDUAA program)

    Language:Python4100