Official repository for the Deep Docking protocol
☆131Nov 30, 2023Updated 2 years ago
Alternatives and similar repositories for DD_protocol
Users that are interested in DD_protocol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆57Nov 24, 2022Updated 3 years ago
- Speed virtual screening by 50X☆100Mar 24, 2023Updated 3 years ago
- Boosting Docking-Based Virtual Screening with Deep Learning☆32Apr 2, 2020Updated 6 years ago
- ☆37Oct 20, 2022Updated 3 years ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 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.
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆28Apr 6, 2022Updated 4 years ago
- ☆42Jan 1, 2024Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆42Oct 30, 2023Updated 2 years ago
- 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…☆193Feb 7, 2022Updated 4 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated last year
- ☆41Nov 2, 2024Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Mar 7, 2025Updated last year
- ☆86Dec 4, 2021Updated 4 years ago
- ☆77Sep 19, 2022Updated 4 years 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.
- A deep learning framework for molecular docking☆977Jun 29, 2026Updated 2 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆52Mar 11, 2024Updated 2 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,575May 2, 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…☆225Mar 4, 2026Updated 6 months ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆33Updated this week
- ☆20Dec 2, 2025Updated 9 months ago
- Uni-Dock: a GPU-accelerated molecular docking program☆310Jul 20, 2026Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- 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.
- ☆146Aug 8, 2024Updated 2 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,071Sep 1, 2026Updated 3 weeks ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆67Updated this week
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆136Mar 16, 2023Updated 3 years ago
- ☆18Feb 2, 2026Updated 7 months ago
- VirtualFlow for Virtual Screening☆197Jul 6, 2026Updated 2 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆308Dec 23, 2025Updated 8 months ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆243Dec 29, 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.
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆119Aug 13, 2025Updated last year
- ☆60Updated this week
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- GNN enabled surrogate modeling for chemical docking☆16Nov 3, 2022Updated 3 years ago
- ☆91Jul 19, 2023Updated 3 years ago
- Interface for AutoDock, molecule parameterization☆385Updated this week
- Cloud-based molecular simulations for everyone☆503Aug 26, 2026Updated 3 weeks ago