AutoDock for GPUs and other accelerators
☆614Aug 11, 2026Updated 2 months ago
Alternatives and similar repositories for AutoDock-GPU
Users that are interested in AutoDock-GPU 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 Vina☆1,091Oct 15, 2026Updated last week
- Interface for AutoDock, molecule parameterization☆390Oct 13, 2026Updated 2 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.☆121Oct 27, 2023Updated 3 years ago
- A deep learning framework for molecular docking☆1,005Updated this week
- AutoDock CrankPep for peptide and disordered protein docking☆66Oct 28, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Uni-Dock: a GPU-accelerated molecular docking program☆315Jul 20, 2026Updated 3 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆725Jul 3, 2026Updated 3 months ago
- Accurately speed up AutoDock Vina☆176Sep 3, 2026Updated last month
- A heterogeneous OpenCL implementation of AutoDock Vina☆90Oct 27, 2023Updated 3 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,589May 2, 2025Updated last year
- PDBFixer fixes problems in PDB files☆679Mar 10, 2026Updated 7 months ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆469Sep 11, 2026Updated last month
- ☆17Dec 7, 2024Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆67Oct 21, 2026Updated last week
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆176Oct 1, 2024Updated 2 years ago
- Open Drug Discovery Toolkit☆474Oct 4, 2026Updated 3 weeks ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆396Jul 31, 2026Updated 2 months ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆513Mar 9, 2026Updated 7 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.☆327Updated this week
- ☆151Nov 18, 2018Updated 7 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆136Mar 16, 2023Updated 3 years ago
- Collected scripts for Pymol☆537Mar 1, 2026Updated 7 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 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.
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 7 months ago
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,392Sep 14, 2026Updated last month
- VirtualFlow for Virtual Screening☆197Jul 6, 2026Updated 3 months ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆413Sep 6, 2026Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆418Updated this week
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆177Oct 21, 2026Updated last week
- Open-source foundation of the user-sponsored PyMOL molecular visualization system.☆1,765Oct 7, 2026Updated 3 weeks ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆266Updated this week
- Python3 translation of AutoDockTools☆144May 31, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- The Open Free Energy toolkit☆346Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆552Updated this week
- Making Protein folding accessible to all!☆2,969Updated this week
- ☆826May 18, 2026Updated 5 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆382Oct 6, 2026Updated 3 weeks ago
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆289Oct 30, 2023Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆310Dec 23, 2025Updated 10 months ago