☆242Dec 9, 2025Updated 5 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☆240Jul 31, 2025Updated 9 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆297Dec 23, 2025Updated 4 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆329Oct 6, 2025Updated 7 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- ☆27Jul 3, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Plausibility checks for generated molecule poses.☆376Mar 7, 2026Updated 2 months ago
- ☆100Oct 15, 2024Updated last year
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆526Mar 22, 2026Updated last month
- Protein Ligand INteraction Dataset and Evaluation Resource☆285Apr 28, 2026Updated last week
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆106Jul 30, 2024Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆55Dec 9, 2025Updated 4 months ago
- ☆84Jan 8, 2024Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Dataset and package for working with protein-protein interactions in 3D☆108Apr 28, 2025Updated last year
- 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.
- Fast protein backbone generation with SE(3) flow matching.☆324Jul 19, 2024Updated last year
- ☆801May 27, 2025Updated 11 months ago
- Uni-Dock: a GPU-accelerated molecular docking program☆294Apr 20, 2026Updated 2 weeks ago
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated 6 months ago
- A Euclidean diffusion model for structure-based drug design.☆503Jun 25, 2025Updated 10 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆99Jul 29, 2024Updated last year
- ☆138Aug 8, 2024Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆398Nov 16, 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.
- Structure prediction of alternative protein conformations☆83Feb 24, 2025Updated last year
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆154Nov 15, 2024Updated last year
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,505May 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…☆222Mar 4, 2026Updated 2 months ago
- Generative modeling of molecular dynamics trajectories☆214Mar 22, 2026Updated last month
- Language models for drug discovery using torchrl☆117Apr 12, 2026Updated 3 weeks ago
- ☆213Sep 24, 2024Updated last year
- ☆12Apr 6, 2024Updated 2 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆270Apr 16, 2026Updated 3 weeks ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆244May 22, 2023Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 8 months ago
- Chai-1, SOTA model for biomolecular structure prediction☆1,929Apr 11, 2026Updated 3 weeks ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆543Feb 19, 2025Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆226Mar 24, 2026Updated last month
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆60Mar 3, 2026Updated 2 months ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Oct 28, 2024Updated last year