(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
☆68Aug 1, 2022Updated 3 years ago
Alternatives and similar repositories for AMDock-win
Users that are interested in AMDock-win are comparing it to the libraries listed below
Sorting:
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆75Aug 3, 2023Updated 2 years ago
- Flexible Artificial Intelligence Docking☆18Aug 27, 2025Updated 6 months ago
- Dock organometallic compounds to proteins/DNA/biomolecules☆19May 26, 2025Updated 9 months ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆17Jun 25, 2024Updated last year
- A package for MD, Docking and Machine learning drug discovery pipeline☆45Aug 30, 2020Updated 5 years ago
- Yasara plugins for Gromacs users☆33Jan 8, 2024Updated 2 years ago
- A Consensus Docking Plugin for PyMOL☆80Jun 10, 2024Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Nov 12, 2022Updated 3 years ago
- an integrated tool for molecular docking and virtual screening☆77Jun 19, 2025Updated 8 months ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated last year
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆19Mar 2, 2026Updated last week
- LABODOCK: A Colab-Based Molecular Docking Tools☆50Feb 1, 2025Updated last year
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆67Jan 13, 2025Updated last year
- Interface for AutoDock, molecule parameterization☆341Updated this week
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆64Updated this week
- GNN enabled surrogate modeling for chemical docking☆15Nov 3, 2022Updated 3 years ago
- Deep learning AI for generating new molecules that bond to the COVID-19.☆12Sep 17, 2020Updated 5 years ago
- Parallel Molecular Docking using PLANTS software☆14Dec 8, 2024Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Sep 9, 2020Updated 5 years ago
- Uni-Dock: a GPU-accelerated molecular docking program☆279Dec 15, 2025Updated 2 months ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆25Sep 2, 2025Updated 6 months ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆298Dec 8, 2025Updated 3 months ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆44Updated this week
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆149Oct 1, 2024Updated last year
- Repo hosting the MetFrag website☆10Jan 24, 2025Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- ☆76Sep 19, 2022Updated 3 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆220Updated this week
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated last month
- Machine learning accelerated docking screens☆69Jan 20, 2025Updated last year
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆276Oct 30, 2023Updated 2 years ago
- AutoDock for GPUs and other accelerators☆565Updated this week
- Python3 translation of AutoDockTools☆134May 31, 2024Updated last year
- psi4+RDKit☆106May 13, 2025Updated 9 months ago
- ☆101Feb 24, 2025Updated last year
- Speed virtual screening by 50X☆98Mar 24, 2023Updated 2 years ago