Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, several modifications are introduced to PUResNet program. The pose sampling part is similar as AutoDock Vina combined with a number of modifications.
☆64Jun 27, 2025Updated 10 months ago
Alternatives and similar repositories for DSDP
Users that are interested in DSDP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Prediction of ligand binding site☆15Feb 3, 2026Updated 3 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆116Aug 13, 2025Updated 8 months ago
- ☆17Sep 4, 2023Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- Supernova's MM-PBSA binding free energy calculation tool.☆12Apr 28, 2026Updated last week
- 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.
- ☆138Aug 8, 2024Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆57Dec 27, 2023Updated 2 years ago
- Code for ApoDock☆20Apr 7, 2025Updated last year
- ☆41Jul 8, 2023Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆297Dec 23, 2025Updated 4 months ago
- Uni-Dock: a GPU-accelerated molecular docking program☆294Apr 20, 2026Updated 2 weeks ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆25Dec 24, 2025Updated 4 months ago
- Diffusion model based protein-ligand flexible docking method☆118Oct 30, 2024Updated last year
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Building more accurate protein structures from backbone torsion angles☆15Mar 21, 2025Updated last year
- ☆35Dec 15, 2023Updated 2 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆140Jan 13, 2026Updated 3 months ago
- ☆14May 15, 2024Updated last year
- Python3 translation of AutoDockTools☆141May 31, 2024Updated last year
- Making Protein folding accessible to all!☆26Mar 22, 2026Updated last month
- The code for the QuickVina homepage.☆36Nov 7, 2022Updated 3 years ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆329Oct 6, 2025Updated 6 months ago
- Lightweight induced fit docking☆22May 22, 2023Updated 2 years 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.
- ☆22Oct 2, 2024Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 10 months ago
- PPI version of Pythia☆34Apr 15, 2026Updated 2 weeks ago
- ☆65Oct 29, 2022Updated 3 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆27Sep 2, 2025Updated 8 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 7 months ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,502May 2, 2025Updated last year
- ☆26Apr 2, 2024Updated 2 years ago
- ☆41May 22, 2024Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆142Jul 16, 2025Updated 9 months ago
- Tools for preparation and analysis of systems for molecular dynamics.☆32Dec 5, 2025Updated 5 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆161Apr 9, 2026Updated 3 weeks ago
- ☆37Oct 20, 2022Updated 3 years ago
- ☆27Jul 3, 2024Updated last year
- ☆11Jan 5, 2022Updated 4 years ago
- Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.☆11Jul 15, 2024Updated last year