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
PandaDock: Physics based Molecular Docking with GNN Scoring
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
AMDock: Assisted Molecular Docking with Autodock4 and Autodock Vina
This repository has been integrated in https://github.com/DeepRank/deeprank2
Asses toxic effect of drugs based on MD simualtions of HROT dataset
Group of scripts to automate pipelines during my PhD in Computational Biophysics
