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
Open Drug Discovery Toolkit
Advanced Docking System for Qt
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
PandaDock: Physics based Molecular Docking with GNN Scoring
(Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
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
Group of scripts to automate pipelines during my PhD in Computational Biophysics
