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The Top 23 Virtual Screening Open Source Projects

Open source projects categorized as Virtual Screening
Categories > Virtual Screening
Deeppurpose ⭐ 826
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
total releases 13most recent commit 8 months ago
P2rank ⭐ 193
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.
most recent commit 5 months ago
Molpal ⭐ 117
active learning for accelerated high-throughput virtual screening
most recent commit a year ago
Dd_protocol ⭐ 67
Official repository for the Deep Docking protocol
most recent commit 7 months ago
Pyscreener ⭐ 56
pythonic interface to virtual screening software
total releases 7most recent commit 2 years ago
Rxdock ⭐ 43
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]
most recent commit 2 years ago
Denoptim ⭐ 31
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
total releases 3most recent commit 5 months ago
Pyplif Hippos ⭐ 22
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
most recent commit 10 months ago
Rdock ⭐ 20
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.
most recent commit 5 months ago
Screenlamp ⭐ 18
screenlamp is a Python toolkit for hypothesis-driven virtual screening
most recent commit 6 years ago
Dyscore ⭐ 17
Open source code for DyScore
most recent commit a year ago
Chemprop ⭐ 16
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
most recent commit 3 years ago
Pharmaconet ⭐ 14
Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)
most recent commit 6 months ago
Labodock ⭐ 13
LABODOCK: A Colab-Based Molecular Docking Tools
most recent commit 8 months ago
Smiles Featurizers ⭐ 12
Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.
total releases 9most recent commit 7 months ago
Conveyorlc ⭐ 10
A pipeline to do virtual screening
most recent commit 9 months ago
Deeplbvs ⭐ 10
Ligand-based Virtual Screening using Deep Learning
most recent commit 2 years ago
Siteinterlock ⭐ 8
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
most recent commit 8 years ago
Ml Ensemble Docking ⭐ 8
Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
most recent commit 2 years ago
Zinc Million ⭐ 7
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.
most recent commit 6 months ago
Riff ⭐ 6
Reaction-informed Fusion of Fragments (RiFF
most recent commit a year ago
Sars Cov Mpro ⭐ 5
QSAR models and putative agents identified against SARS-CoV-2
most recent commit 2 years ago
Pria Ams Enamine ⭐ 5
Virtual screening on PriA-SSB with the AMS and Enamine REAL libraries
most recent commit 9 months ago
The 4 Latest Releases In Virtual Screening Open Source Projects
Pyscreener ⭐ 56
pythonic interface to virtual screening software
total releases 7latest release April 19, 2022most recent commit 2 years ago
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