Protein-ligand structure prediction
☆241Jul 31, 2025Updated last year
Alternatives and similar repositories for Umol
Users that are interested in Umol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆336Oct 6, 2025Updated 11 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆308Dec 23, 2025Updated 8 months ago
- ☆822May 18, 2026Updated 4 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆145Jul 16, 2025Updated last year
- In silico directed evolution of peptide binders with AlphaFold☆280Aug 27, 2026Updated 3 weeks ago
- 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.
- Plausibility checks for generated molecule poses.☆403Updated this week
- Diffusion model based protein-ligand flexible docking method☆121Oct 30, 2024Updated last year
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆545Mar 22, 2026Updated 5 months ago
- Fast protein backbone generation with SE(3) flow matching.☆330Jul 19, 2024Updated 2 years ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆256Sep 29, 2025Updated 11 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
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆461Sep 11, 2026Updated last week
- ☆121Dec 7, 2022Updated 3 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,572May 2, 2025Updated last year
- 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.
- Improved protein complex prediction with AlphaFold-multimer by denoising the MSA profile☆72Apr 13, 2026Updated 5 months ago
- Public RFDiffusionAA repo☆488Jul 9, 2024Updated 2 years ago
- AlphaFill is an algorithm based on sequence and structure similarity that “transplants” missing compounds to the AlphaFold models. By add…☆124Aug 14, 2026Updated last month
- Sidechain conditioning and modeling for full-atom protein sequence design☆150Nov 11, 2025Updated 10 months ago
- Structure prediction of alternative protein conformations☆86Feb 24, 2025Updated last year
- Joint sequence and structure generation with RoseTTAFold sequence space diffusion☆332Oct 28, 2024Updated last year
- ☆86Jan 8, 2024Updated 2 years ago
- Making Protein Design accessible to all via Google Colab!☆939Aug 28, 2026Updated 3 weeks ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆247Sep 1, 2026Updated 2 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆549Feb 19, 2025Updated last year
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆79Mar 27, 2025Updated last year
- ☆214Apr 21, 2025Updated last year
- Pytorch implementation for ICML 2024 paper Proteus: Exploring Protein Structure Generation for Enhanced Designability and Efficiency.☆90Jun 23, 2024Updated 2 years ago
- scripts to find PBD structures for cancer driver proteins☆31Feb 27, 2026Updated 6 months ago
- ☆635Feb 6, 2025Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆128Jul 28, 2026Updated last month
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆179Jun 25, 2026Updated 2 months ago
- De Novo Protein Design by Equivariantly Diffusing Oriented Residue Clouds☆189Apr 21, 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.
- Diffusion-based all-atom protein generative model.☆239Aug 27, 2025Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆42Feb 8, 2024Updated 2 years ago
- Toward High-Accuracy Open-Source Biomolecular Structure Prediction.☆2,058Aug 1, 2026Updated last month
- 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
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆716Jul 3, 2026Updated 2 months ago
- ☆259Updated this week
- Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.☆66May 21, 2025Updated last year