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☆334Oct 6, 2025Updated 10 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆302Dec 23, 2025Updated 7 months ago
- ☆815May 18, 2026Updated 2 months ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆144Jul 16, 2025Updated last year
- In silico directed evolution of peptide binders with AlphaFold☆274Apr 24, 2026Updated 3 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Plausibility checks for generated molecule poses.☆397Mar 7, 2026Updated 5 months ago
- Diffusion model based protein-ligand flexible docking method☆120Oct 30, 2024Updated last year
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆537Mar 22, 2026Updated 4 months ago
- Fast protein backbone generation with SE(3) flow matching.☆326Jul 19, 2024Updated 2 years ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆255Sep 29, 2025Updated 10 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆106Jul 30, 2024Updated 2 years ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆450Jul 5, 2026Updated last month
- ☆121Dec 7, 2022Updated 3 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,561May 2, 2025Updated 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.
- Improved protein complex prediction with AlphaFold-multimer by denoising the MSA profile☆72Apr 13, 2026Updated 3 months ago
- Public RFDiffusionAA repo☆483Jul 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…☆122Updated this week
- Sidechain conditioning and modeling for full-atom protein sequence design☆145Nov 11, 2025Updated 8 months ago
- Structure prediction of alternative protein conformations☆86Feb 24, 2025Updated last year
- Joint sequence and structure generation with RoseTTAFold sequence space diffusion☆333Oct 28, 2024Updated last year
- ☆86Jan 8, 2024Updated 2 years ago
- Making Protein Design accessible to all via Google Colab!☆926Apr 6, 2026Updated 4 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆240Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆77Mar 27, 2025Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆547Feb 19, 2025Updated last year
- ☆211Apr 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 5 months ago
- ☆618Feb 6, 2025Updated last year
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Jul 28, 2026Updated last week
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆177Jun 25, 2026Updated last month
- De Novo Protein Design by Equivariantly Diffusing Oriented Residue Clouds☆189Apr 21, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Diffusion-based all-atom protein generative model.☆237Aug 27, 2025Updated 11 months ago
- 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.☆2,020Aug 1, 2026Updated last week
- 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 5 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆708Jul 3, 2026Updated last month
- ☆258Feb 12, 2026Updated 5 months ago
- Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.☆65May 21, 2025Updated last year