Flexible Artificial Intelligence Docking
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Updated
Apr 29, 2020 - C
Flexible Artificial Intelligence Docking
hSTING-ExcB protein-ligand docking
mirror of https://gitlab.com/CaflischLab/SEED
Some shell functions to help scale and manage GOLD molecular docking jobs on an HPC
Automatic identification of important interactions and interaction-frequency-based scoring in protein-ligand complexes
A python script for PyMol to make protein-ligand interaction images.
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
Root-mean-square deviation of atomic positions
Repository for the Taba tool
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
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
[ICML 2024] Interaction-based Retrieval-augmented Diffusion Models for Protein-specific 3D Molecule Generation
LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.
Flexible Artificial Intelligence Docking
A novel approach to pose selection in protein-ligand docking based on graph theory.
Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.
Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
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