igashov / DiffLinker
DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
☆312Updated 9 months ago
Alternatives and similar repositories for DiffLinker:
Users that are interested in DiffLinker are comparing it to the libraries listed below
- A Euclidean diffusion model for structure-based drug design.☆378Updated 3 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆277Updated last year
- GEOM: Energy-annotated molecular conformations☆209Updated 2 years ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆257Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)☆185Updated 4 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆231Updated last year
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆258Updated 11 months ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆195Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆185Updated last year
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆236Updated last year
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆340Updated last year
- Implementation for SE(3) diffusion model with application to protein backbone generation☆348Updated last year
- EigenFold: Generative Protein Structure Prediction with Diffusion Models☆168Updated last year
- Plausibility checks for generated molecule poses.☆241Updated 5 months ago
- Deep generative models of 3D grids for structure-based drug discovery☆227Updated last year
- Fast protein backbone generation with SE(3) flow matching.☆237Updated 5 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆278Updated 8 months ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆487Updated last year
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆397Updated last week
- ☆188Updated 4 months ago
- ☆198Updated last year
- Awesome papers related to generative molecular modeling and design.☆315Updated 3 weeks ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆221Updated 8 months ago
- ✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)☆298Updated last year
- Protein-ligand structure prediction☆206Updated 5 months ago
- Protein Ligand INteraction Dataset and Evaluation Resource☆194Updated 2 weeks ago
- ATOM3D: tasks on molecules in three dimensions☆305Updated last year
- ☆192Updated 7 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆162Updated last month
- De Novo Protein Design by Equivariantly Diffusing Oriented Residue Clouds☆174Updated 8 months ago