Stars
(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
GNN trained to predict changes in thermodynamic stability for protein point mutants
an efficient distributed PyTorch framework
Official Repository for the Uni-Mol Series Methods
Refactored for Compatibility with Amber20
FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery
PRnet is a flexible and scalable perturbation-conditioned generative model predicting transcriptional responses to unseen complex perturbations at bulk and single-cell levels.
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models
Weighted Ensemble simulation framework in Python
Workflow to clean up and fix structural problems in protein-ligand binding datasets
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294
Open source code for AlphaFold 2.
Official repository for the Boltz biomolecular interaction models
Dock organometallic compounds to proteins/DNA/biomolecules
Generative modeling of molecular dynamics trajectories
[AAAI 2025] Dynamic Protein Data Bank
Analysis of contacts in molecular dynamics trajectories
cecilia-fruet / Contact_map
Forked from dwhswenson/contact_mapContact map analysis for biomolecules based on MDTraj
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RBFE) calculations on protein-ligand systems, compatible with …