Uni-Dock: a GPU-accelerated molecular docking program
☆301Jun 22, 2026Updated last week
Alternatives and similar repositories for Uni-Dock
Users that are interested in Uni-Dock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆144Jan 13, 2026Updated 5 months ago
- GPU-accelerated molecular docking software: Uni-Dock 2☆53Jun 22, 2026Updated last week
- Cloud-based Drug Binding Structure Prediction☆48Feb 9, 2026Updated 4 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆296Dec 23, 2025Updated 6 months ago
- ☆142Aug 8, 2024Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,535May 2, 2025Updated last year
- 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
- Plausibility checks for generated molecule poses.☆381Mar 7, 2026Updated 3 months ago
- A deep learning framework for molecular docking☆943Jun 21, 2026Updated 2 weeks ago
- Interface for AutoDock, molecule parameterization☆374Updated this week
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆168Oct 1, 2024Updated last year
- ☆84Jan 8, 2024Updated 2 years ago
- ☆101Feb 24, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- AutoDock Vina☆1,018Feb 25, 2026Updated 4 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆225Mar 4, 2026Updated 4 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆508Jun 21, 2026Updated 2 weeks ago
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 11 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆406Nov 16, 2023Updated 2 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆174May 22, 2026Updated last month
- ☆88Jul 19, 2023Updated 2 years ago
- ☆39Jun 24, 2024Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆70Jun 17, 2026Updated 2 weeks 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.
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆117Aug 13, 2025Updated 10 months ago
- Fully automated high-throughput MD pipeline☆100Mar 11, 2026Updated 3 months ago
- ☆100Aug 23, 2024Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆64Jun 26, 2026Updated last week
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆76Mar 27, 2025Updated last year
- ☆60May 9, 2025Updated last year
- Lightweight induced fit docking☆22May 22, 2023Updated 3 years ago
- ☆54Jan 17, 2026Updated 5 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆331Oct 6, 2025Updated 8 months ago
- ☆810May 18, 2026Updated last month
- AutoDock for GPUs and other accelerators☆594Jun 5, 2026Updated last month
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆169Jun 5, 2026Updated last month
- A fast sampling and analysis tool for biomolecules☆17Jun 15, 2026Updated 2 weeks ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆93Mar 31, 2026Updated 3 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆143Nov 10, 2025Updated 7 months ago