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
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.
Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
Repository for the Taba tool
Root-mean-square deviation of atomic positions
NRGsuite is a PyMOL plugin (GUI) for FlexAID
mirror of https://gitlab.com/CaflischLab/SEED
hSTING-ExcB protein-ligand docking
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
PIAWeb - a graphical web interface for PIA
Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
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]
The NRGsuite is a PyMOL plugin (GUI) for FlexAID
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.
Automatic identification of important interactions and interaction-frequency-based scoring in protein-ligand complexes
Flexible Artificial Intelligence Docking
LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.
Flexible Artificial Intelligence Docking
Some shell functions to help scale and manage GOLD molecular docking jobs on an HPC
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
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