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task-pocket-detection

Here are 6 public repositories matching this topic...

Scindices / CamilaClemente--FrustraPocket

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

lang-python status-archived interface-cli role-application domain-structural-biology entity-protein entity-small-molecule scope-focused domain-drug-discovery task-pocket-detection task-docking task-binding-site method-physics method-machine-learning entity-complex

Updated Dec 15, 2022
Python

Scindices / POVME--POVME3

A pocket volume analyzer for use in protein modeling.

lang-python status-archived interface-cli role-application domain-structural-biology entity-protein interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery task-pocket-detection method-physics method-statistics domain-molecular-simulation task-trajectory-analysis entity-trajectory

Updated Oct 2, 2022
Python

Scindices / bowman-lab--ae-pocketminer

status-active lang-python interface-cli method-deep-learning role-application domain-structural-biology entity-protein interface-api scope-focused domain-drug-discovery task-pocket-detection task-binding-site method-geometric-learning

Updated Jul 9, 2026
Python

Scindices / devalab--DeepPocket

Ligand Binding Site detection using Deep Learning

status-active lang-python interface-cli method-deep-learning role-application domain-structural-biology entity-protein entity-small-molecule status-published scope-focused domain-drug-discovery task-pocket-detection task-binding-site interface-gpu

Updated May 6, 2025
Python

Scindices / durrantlab--POVME

Detect and characterize binding pockets from molecular simulations.

status-active lang-python interface-cli role-application entity-protein interface-api status-published scope-focused domain-drug-discovery task-pocket-detection method-physics method-statistics domain-molecular-simulation task-trajectory-analysis entity-trajectory

Updated Mar 17, 2026
Python

Scindices / mooreneural--lacuna

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

status-active lang-python interface-cli role-application domain-structural-biology entity-protein interface-api scope-focused domain-drug-discovery task-pocket-detection method-machine-learning method-statistics domain-molecular-simulation task-trajectory-analysis entity-trajectory

Updated Jul 23, 2026
Python

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