task-pocket-detection

Predict protein-ligand and catalytic pockets and perform molecular docking of a specific ligand to each predicted pocket.

GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementation of PocketVina

Detect and characterize binding pockets from molecular simulations.

A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.

P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.

A pocket volume analyzer for use in protein modeling.

Protein Pocket Detection with Geometry Features and Hierarchy.

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software.

Cryptic binding pocket discovery from conformational ensembles. Open-source, reproducible, size-robust benchmarks against fpocket, PocketMiner and CryptoBench.

Ligand Binding Site detection using Deep Learning