Uni-Dock: a GPU-accelerated molecular docking program
☆303Jul 20, 2026Updated this 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:
- GPU-accelerated molecular docking software: Uni-Dock 2☆54Updated this week
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆142Jan 13, 2026Updated 6 months ago
- Cloud-based Drug Binding Structure Prediction☆48Jul 13, 2026Updated last week
- ☆90Jul 19, 2023Updated 3 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆300Dec 23, 2025Updated 7 months ago
- 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.
- ☆142Aug 8, 2024Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated last year
- Interface for AutoDock, molecule parameterization☆381Jul 10, 2026Updated 2 weeks ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,548May 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.☆118Oct 27, 2023Updated 2 years ago
- Plausibility checks for generated molecule poses.☆392Mar 7, 2026Updated 4 months ago
- A deep learning framework for molecular docking☆955Jun 29, 2026Updated 3 weeks ago
- A Multi-Task Generative model for Structure-Based Drug Design☆68Updated this week
- ☆85Jan 8, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆101Feb 24, 2025Updated last year
- 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 4 months ago
- AutoDock Vina☆1,040Feb 25, 2026Updated 5 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆514Updated this week
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆175May 22, 2026Updated 2 months 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
- Open-source tool to generate 3D-ready small molecules for virtual screening☆86Nov 18, 2025Updated 8 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆79Jun 17, 2026Updated last month
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆169Oct 1, 2024Updated last year
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆491Mar 9, 2026Updated 4 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆117Aug 13, 2025Updated 11 months ago
- ☆101Aug 23, 2024Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆64Updated this week
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆77Mar 27, 2025Updated last year
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆254Sep 29, 2025Updated 9 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 3 years ago
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆28Feb 24, 2026Updated 5 months 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 Open Free Energy toolkit☆311Updated this week
- Lightweight induced fit docking☆22May 22, 2023Updated 3 years ago
- ☆57Jan 15, 2026Updated 6 months ago
- ☆54Jan 17, 2026Updated 6 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆332Oct 6, 2025Updated 9 months ago
- A fast sampling and analysis tool for biomolecules☆18Jun 15, 2026Updated last month
- ☆40Jun 24, 2024Updated 2 years ago