There are 7 repositories under virtual-screening topic.
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
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.
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]
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.
Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)
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
screenlamp is a Python toolkit for hypothesis-driven virtual screening
Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
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
Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.
V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
A pipeline to do virtual screening
Datasets used in the tox21 challenge
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
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.
QSAR models and putative agents identified against SARS-CoV-2
Virtual screening on PriA-SSB and RMI-FANCM with the LifeChem library
Create customized voxel representations of protein-ligand complexes using GPU.
Open-source protein-based pharmacophore modeling software
Virtual screening on PriA-SSB with the AMS and Enamine REAL libraries
Data accompanying the manuscript on SIFts- and ML-based methods in Virtual Screening for RNA binding ligands.
Maximal Unbiased Benchmarking Datasets for Histone Deacetylases and Sirtuin Family
The official repository for the CBM paper "Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening".
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)