p2rank 开源项目推荐（12 个）

rdk /p2rank

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

BIMSBbioinfo /PocketVina

Official implementation of PocketVina: GPU-accelerated protein-ligand docking into the pockets found by P2Rank, with multi-pocket conditioning.

cusbg /p2rank-framework

The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc.

GiovanniMerici /Autodock-Vina

Simple pipeline to execute molecular docking experiments

Prospero1988 /AutoDock_vina_pipeline

This repository provides an automated docking solution for ligands and receptor proteins using AutoDock Vina and P2Rank, enhanced with a Streamlit-based web interface for simple and intuitive browser-based operation. It supports high-throughput workflows and includes SLURM integration for advanced task management while remaining easy to use locally

scipion-chem /scipion-chem-p2rank

Repository which incorporates the p2rank software in scipion

lal3lu03 /pocknet_datageneration

Data generation and preprocessing pipeline for PockNet protein binding-site prediction experiments.

rdk /p2rank-docker

Container image for P2Rank, machine learning based prediction of ligand binding sites from protein structure

ghoshparnabali /Molecular-Docking-and-ADMET-Profiling-of-Cyanobacterial-Natural-Products-against-BRCA2-DBD

This repository contains an end-to-end, fully GUI/web-based dual-receptor molecular docking and ADMET profiling pipeline of four cyanobacterial natural products — scytonemin, phycocyanobilin, lyngbyabellin A and nostocarboline — against the BRCA2 DNA-binding domain using PyMOL, AutoDock Vina, PLIP, SwissADME, and ADMETlab 3.0.

gozsari /PocketDock

All-in-one web platform for protein pocket prediction, ligand docking, ADMET profiling, and MM-GBSA rescoring — powered by P2Rank, AutoDock Vina, RDKit, and OpenMM.

RahulRoktim /AutoDock-Pipeline

Automated pocket-guided molecular docking and protein–ligand interaction analysis pipeline using AutoDock Vina, P2Rank, Meeko, and ProLIF.

fardheen-oss /Molecular-docking-screening-tool---end-to-end

Automated end-to-end molecular docking pipeline for protein and ligands - ADMET screening, P2Rank site prediction, AutoDock Vina docking with compatible output