A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
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Oct 30, 2023 - Jupyter Notebook
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
active learning for accelerated high-throughput virtual screening
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.
pythonic interface to virtual screening software
Official repository for the Deep Docking protocol
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.
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]
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
screenlamp is a Python toolkit for hypothesis-driven virtual screening
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
LABODOCK: A Colab-Based Molecular Docking Tools
V2DB (Virtual 2D Materials Database): the code for generating and predicting the novel 2D materials by virtual screening.
HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS
Ligand-based Virtual Screening using Deep Learning
Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME software
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
A pipeline to do virtual screening
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.
Open source code for DyScore
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