HannesStark / EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
☆497Updated last month
Alternatives and similar repositories for EquiBind:
Users that are interested in EquiBind are comparing it to the libraries listed below
- A Euclidean diffusion model for structure-based drug design.☆398Updated last month
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆282Updated 11 months ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆237Updated last year
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆422Updated 2 months ago
- Diffusion models of protein structure; trigonometry and attention are all you need!☆538Updated last year
- ✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)☆311Updated last year
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆639Updated 9 months ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆268Updated 2 years ago
- Protein hallucination and inpainting with RoseTTAFold☆253Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆320Updated 11 months ago
- Benchmarks for generative chemistry☆436Updated last year
- Public RFDiffusionAA repo☆373Updated 8 months ago
- ☆350Updated last year
- ☆200Updated last year
- Deep generative models of 3D grids for structure-based drug discovery☆229Updated 2 years ago
- A collection of *fold* tools☆294Updated 6 months ago
- Awesome papers related to generative molecular modeling and design.☆319Updated 3 months ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆204Updated 2 years ago
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆231Updated last week
- Interaction Fingerprints for protein-ligand complexes and more☆396Updated last week
- Plausibility checks for generated molecule poses.☆265Updated last week
- Joint sequence and structure generation with RoseTTAFold sequence space diffusion☆304Updated 4 months ago
- Graph neural networks for molecular design.☆367Updated 2 years ago
- DockQ is a single continuous quality measure for Protein, Nucleic Acids and Small Molecule Docking Models☆261Updated 2 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆288Updated last year
- ☆295Updated last month
- ☆199Updated 6 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆228Updated 10 months ago
- Jupyter Notebooks for learning the PyRosetta platform for biomolecular structure prediction and design☆549Updated 7 months ago
- Cloud-based molecular simulations for everyone☆425Updated this week