PIAWeb - a graphical web interface for PIA
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Updated
Nov 24, 2022 - Python
PIAWeb - a graphical web interface for PIA
Flexible Artificial Intelligence Docking
Automatic identification of important interactions and interaction-frequency-based scoring in protein-ligand complexes
Some shell functions to help scale and manage GOLD molecular docking jobs on an HPC
hSTING-ExcB protein-ligand docking
mirror of https://gitlab.com/CaflischLab/SEED
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.
Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
Root-mean-square deviation of atomic positions
Repository for the Taba tool
NRGsuite is a PyMOL plugin (GUI) for FlexAID
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
We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.
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
Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
A novel approach to pose selection in protein-ligand docking based on graph theory.
The NRGsuite is a PyMOL plugin (GUI) for FlexAID
LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.
Flexible Artificial Intelligence Docking
GaudiMM: A modular optimization platform for molecular design
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