☆255May 15, 2026Updated 4 months ago
Alternatives and similar repositories for misato-dataset
Users that are interested in misato-dataset are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Protein-ligand structure prediction☆241Jul 31, 2025Updated last year
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆309Dec 23, 2025Updated 9 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆336Oct 6, 2025Updated 11 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- ☆28Jul 3, 2024Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Plausibility checks for generated molecule poses.☆406Sep 17, 2026Updated last week
- ☆100Oct 15, 2024Updated last year
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆545Mar 22, 2026Updated 6 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆107Jul 30, 2024Updated 2 years ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆313Updated this week
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆248Sep 1, 2026Updated 3 weeks ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆56Sep 19, 2026Updated last week
- ☆86Jan 8, 2024Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years 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.
- Dataset and package for working with protein-protein interactions in 3D☆109Sep 19, 2026Updated last week
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 11 months ago
- Fast protein backbone generation with SE(3) flow matching.☆330Jul 19, 2024Updated 2 years ago
- ☆824May 18, 2026Updated 4 months ago
- Uni-Dock: a GPU-accelerated molecular docking program☆311Jul 20, 2026Updated 2 months ago
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆50Jul 4, 2025Updated last year
- A Euclidean diffusion model for structure-based drug design.☆531Jun 25, 2025Updated last year
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆102Jul 29, 2024Updated 2 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years 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.
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Generative modeling of molecular dynamics trajectories☆230Mar 22, 2026Updated 6 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆411Nov 16, 2023Updated 2 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,576May 2, 2025Updated last year
- Structure prediction of alternative protein conformations☆86Feb 24, 2025Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆129Jul 28, 2026Updated 2 months ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆158Sep 14, 2026Updated last week
- ☆147Aug 8, 2024Updated 2 years 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 6 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.
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆507Mar 9, 2026Updated 6 months ago
- ☆219Sep 24, 2024Updated 2 years ago
- Codebase of paper "Structure Language Models for Protein Conformation Generation" (ICLR'25)☆84May 27, 2026Updated 4 months ago
- Language models for drug discovery using torchrl☆121Updated this week
- ☆12Apr 6, 2024Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- Chai-1, SOTA model for biomolecular structure prediction☆2,000Jun 30, 2026Updated 2 months ago