NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
☆325Oct 6, 2025Updated 5 months ago
Alternatives and similar repositories for NeuralPLexer
Users that are interested in NeuralPLexer are comparing it to the libraries listed below
Sorting:
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆286Dec 23, 2025Updated 2 months ago
- Protein-ligand structure prediction☆239Jul 31, 2025Updated 7 months ago
- ☆795May 27, 2025Updated 9 months ago
- Plausibility checks for generated molecule poses.☆358Feb 9, 2026Updated 3 weeks ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,446May 2, 2025Updated 10 months ago
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆516Oct 21, 2025Updated 4 months ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆537Feb 19, 2025Updated last year
- Public RFDiffusionAA repo☆467Jul 9, 2024Updated last year
- Sidechain conditioning and modeling for full-atom protein sequence design☆135Nov 11, 2025Updated 3 months ago
- Diffusion model based protein-ligand flexible docking method☆116Oct 30, 2024Updated last year
- Predict multiple protein conformations using sequence clustering and AlphaFold2.☆175Oct 7, 2025Updated 5 months ago
- Comprehensive benchmarking of protein-ligand structure prediction methods. (Nature Machine Intelligence)☆208Jan 6, 2026Updated 2 months ago
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆233Sep 29, 2025Updated 5 months ago
- Toward High-Accuracy Open-Source Biomolecular Structure Prediction.☆1,668Feb 25, 2026Updated last week
- Protein Ligand INteraction Dataset and Evaluation Resource☆273Feb 21, 2026Updated 2 weeks ago
- Official repository for DiffPepBuilder and DiffPepDock tools☆119Oct 24, 2025Updated 4 months ago
- ☆91Sep 25, 2024Updated last year
- Chai-1, SOTA model for biomolecular structure prediction☆1,885Dec 3, 2025Updated 3 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆111Aug 13, 2025Updated 6 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆170Feb 6, 2026Updated last month
- ☆547Feb 6, 2025Updated last year
- Improved protein complex prediction with AlphaFold-multimer by denoising the MSA profile☆72Aug 26, 2024Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆105Jul 30, 2024Updated last year
- Fast protein backbone generation with SE(3) flow matching.☆315Jul 19, 2024Updated last year
- User friendly and accurate binder design pipeline☆1,023Feb 5, 2026Updated last month
- ☆114Jul 18, 2025Updated 7 months ago
- A benchmark for 3D biomolecular structure prediction models☆69May 11, 2025Updated 9 months ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆126Sep 3, 2025Updated 6 months ago
- AI-powered ab initio biomolecular dynamics simulation☆568Feb 18, 2025Updated last year
- Making Protein Design accessible to all via Google Colab!☆888Feb 27, 2026Updated last week
- ☆118Dec 7, 2022Updated 3 years ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Dec 27, 2023Updated 2 years ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆649Oct 30, 2025Updated 4 months ago
- Official repository for the Boltz biomolecular interaction models☆3,799Oct 3, 2025Updated 5 months ago
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆98Jul 29, 2024Updated last year
- Joint sequence and structure generation with RoseTTAFold sequence space diffusion☆328Oct 28, 2024Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆385Nov 16, 2023Updated 2 years ago
- ☆74Feb 13, 2026Updated 3 weeks ago
- A deep learning framework for molecular docking☆865Feb 26, 2026Updated last week