Codebase for SigmaDock: Untwisting Molecular Docking with SE(3) Fragmented Diffusion
☆101Apr 7, 2026Updated 5 months ago
Alternatives and similar repositories for sigmadock
Users that are interested in sigmadock are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆17Mar 31, 2026Updated 5 months ago
- ANNalog package☆27Aug 27, 2026Updated 3 weeks ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆146Sep 7, 2026Updated last week
- ☆153Updated this week
- ☆40Feb 20, 2026Updated 6 months 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.
- ☆62Apr 24, 2026Updated 4 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆255Sep 29, 2025Updated 11 months ago
- [ICML 2026 GenBio Workshop] Official Implementation for "Harmonic Torsional Diffusion for Protein-Ligand Flexible Docking"☆17Jun 30, 2026Updated 2 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆147Jan 13, 2026Updated 8 months ago
- ☆28Jun 29, 2025Updated last year
- ☆19Feb 27, 2026Updated 6 months ago
- ☆27May 16, 2026Updated 4 months ago
- A lightweight, fast pocket finder in Python.☆94Jul 22, 2026Updated last month
- BitBIRCH clustering algorithm☆132Oct 21, 2025Updated 10 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆168May 9, 2026Updated 4 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆94Oct 6, 2025Updated 11 months ago
- Plausibility checks for generated molecule poses.☆403Updated this week
- Virtual Medicinal Chemist, SAR reasoning☆37Jun 9, 2026Updated 3 months ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆43Oct 9, 2024Updated last year
- A collection of cheminformatics utility functions for use with marimo notebooks☆25Aug 21, 2026Updated 3 weeks ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆58Jul 22, 2025Updated last year
- Uni-Dock: a GPU-accelerated molecular docking program☆310Jul 20, 2026Updated last month
- ☆25May 8, 2026Updated 4 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.
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆64Mar 30, 2026Updated 5 months ago
- Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models☆43Jul 20, 2026Updated last month
- ⛰️ PrexSyn: Efficient and Programmable Exploration of Synthesizable Chemical Space☆59Updated this week
- Interface for AutoDock, molecule parameterization☆385Sep 8, 2026Updated last week
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆97Jul 23, 2024Updated 2 years ago
- ☆27May 15, 2019Updated 7 years ago
- ☆20Dec 2, 2025Updated 9 months ago
- CheMeleon Descriptor-based Foundation Model☆160Updated this week
- Using a joint AE and property prediction model to estimate OOD molecules and quantify uncertainty☆28Apr 25, 2026Updated 4 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆60May 9, 2025Updated last year
- ☆18Feb 2, 2026Updated 7 months ago
- NeuralMD for Protein-ligand Binding Simulation, Nature Communicaitons 2025 https://www.nature.com/articles/s41467-025-67808-z☆51Nov 4, 2025Updated 10 months ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆219Apr 26, 2026Updated 4 months ago
- A Multi-Task Generative model for Structure-Based Drug Design☆69Sep 9, 2026Updated last week
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆247Sep 1, 2026Updated 2 weeks ago
- ☆78Aug 19, 2026Updated last month