docking
Interaction Fingerprints for protein-ligand complexes and more
Plausibility checks for generated molecule poses.
Low-cost host-guest conformer generation
Official repo of the modular BioExcel version of HADDOCK
Advanced Docking System for Qt
Open Drug Discovery Toolkit
moldrug is a python package for drug-oriented optimization on the chemical space.
Molecular docking with SE(3)-equivariant GNN scoring - achieves R=0.88 on PDBbind
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
(Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
This repository has been integrated in https://github.com/DeepRank/deeprank2
In silico platform to analize MD trajectories using metrics, clustering and machine&deep learning techniques
A python package for automation of MD simulations
