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Top 6 protein-ligand-interactions open source projects

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]

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C++perl matlab Meson python Rich Text Format protein-ligand-docking drug-discovery docking ligand-screening protein-ligand-interactions virtual-screening cxx11 protein-ligand-binding-conformation protein-ligand-interfaces molecular-docking protein-drug-interactions

mmtf-workshop-2018

Structural Bioinformatics Training Workshop & Hackathon 2018

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Jupyter Notebook machine-learning big-data binder apache-spark jupyter hackathon protein-data-bank jupyter-notebook pyspark workshop-materials 3d-visualization protein-protein-interaction protein-ligand-interactions

contact map

Contact map analysis for biomolecules; based on MDTraj

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python shell bioinformatics molecular-dynamics computational-biology biochemistry protein-protein-interaction protein-ligand-interactions

DeepDTA

No description or website provided.

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python shell convolutional-neural-networks protein-ligand-interactions

mmtf-spark

Methods for the parallel and distributed analysis and mining of the Protein Data Bank using MMTF and Apache Spark.

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java machine-learning big-data apache-spark protein-data-bank protein-structure scientific-computing protein-sequences protein-protein-interaction protein-ligand-interactions

paccmann kinase binding residues

Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pubs.acs.org/doi/10.1021/acs.jcim.1c00889

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python machine-learning knn protein-ligand-interactions kinases active-sites proteochemometrics

1-6 of 6 protein-ligand-interactions projects