Plausibility checks for generated molecule poses.
Interaction Fingerprints for protein-ligand complexes and more
Low-cost host-guest conformer generation
Advanced Docking System for Qt
Official repo of the modular BioExcel version of HADDOCK
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
AMDock: Assisted Molecular Docking with Autodock4 and Autodock Vina
Rank Protein-Protein Interactions using Deep Learning
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
