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Search results for python protein ligand docking

protein-ligand-docking x

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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]

GaudiMM: A modular optimization platform for molecular design

Siteinterlock ⭐ 15

A novel approach to pose selection in protein-ligand docking based on graph theory.

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

Protein Recognition Index ⭐ 6

Protein Recognition Index (PRI), measuring the similarity between H-bonding features in a given complex (predicted or designed) and the characteristic H-bond trends from crystallographic complexes

Pydockrmsd ⭐ 6

Root-mean-square deviation of atomic positions

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