AutoDock Vina
☆1,010Feb 25, 2026Updated 3 months ago
Alternatives and similar repositories for AutoDock-Vina
Users that are interested in AutoDock-Vina are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- AutoDock for GPUs and other accelerators☆587Jun 5, 2026Updated last week
- Interface for AutoDock, molecule parameterization☆371Jun 10, 2026Updated last week
- A deep learning framework for molecular docking☆936Feb 26, 2026Updated 3 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆689Oct 30, 2025Updated 7 months ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,524May 2, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Interaction Fingerprints for protein-ligand complexes and more☆504Updated this week
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆475Mar 9, 2026Updated 3 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆434May 20, 2026Updated 3 weeks ago
- Uni-Dock: a GPU-accelerated molecular docking program☆302Updated this week
- ☆142Nov 18, 2018Updated 7 years ago
- PDBFixer fixes problems in PDB files☆657Mar 10, 2026Updated 3 months ago
- Accurately speed up AutoDock Vina☆173Nov 7, 2023Updated 2 years ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆278Oct 30, 2023Updated 2 years ago
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,343Jun 11, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A heterogeneous OpenCL implementation of AutoDock Vina☆89Oct 27, 2023Updated 2 years ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆317May 23, 2026Updated 3 weeks ago
- Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.☆117Oct 27, 2023Updated 2 years ago
- Open Drug Discovery Toolkit☆465Dec 13, 2022Updated 3 years ago
- ☆811May 18, 2026Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆224Mar 4, 2026Updated 3 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆361Mar 21, 2026Updated 2 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,024Updated this week
- Python3 translation of AutoDockTools☆144May 31, 2024Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Plausibility checks for generated molecule poses.☆381Mar 7, 2026Updated 3 months ago
- Open-source foundation of the user-sponsored PyMOL molecular visualization system.☆1,701May 4, 2026Updated last month
- Reduce - tool for adding and correcting hydrogens in PDB files☆176Jan 5, 2026Updated 5 months ago
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆169Oct 1, 2024Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆134Mar 16, 2023Updated 3 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆177Mar 11, 2026Updated 3 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆253May 20, 2026Updated 3 weeks ago
- Making Protein folding accessible to all!☆2,792Updated this week
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆73Feb 9, 2026Updated 4 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆191Feb 7, 2022Updated 4 years ago
- The official sources for the RDKit library☆3,474Updated this week
- the simple alchemistry library☆240Jun 1, 2026Updated 2 weeks ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,907Jun 11, 2026Updated last week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆64Updated this week
- ☆101Feb 24, 2025Updated last year
- Collected scripts for Pymol☆528Mar 1, 2026Updated 3 months ago