GaudiMM: A modular optimization platform for molecular design
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Updated
May 10, 2024 - Python
GaudiMM: A modular optimization platform for molecular design
A novel approach to pose selection in protein-ligand docking based on graph theory.
Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.
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 (PRI), measuring the similarity between H-bonding features in a given complex (predicted or designed) and the characteristic H-bond trends from crystallographic complexes
Repository for the Taba tool
PIAWeb - a graphical web interface for PIA
Analysis on the number of non-hydrogen atomic contacts between a ligand and each of specified residues on the protein following molecular docking of multiple ligands to a protein structure.
The NRGsuite is a PyMOL plugin (GUI) for FlexAID
NRGsuite is a PyMOL plugin (GUI) for FlexAID
hSTING-ExcB protein-ligand docking
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