A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.
☆31Dec 18, 2023Updated 2 years ago
Alternatives and similar repositories for keypoint-diffusion
Users that are interested in keypoint-diffusion are comparing it to the libraries listed below
Sorting:
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 2 years ago
- ☆20Sep 19, 2025Updated 5 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Feb 29, 2024Updated 2 years ago
- A conditionally adapted protein language model for the generation of enzymes☆23Nov 26, 2024Updated last year
- Repository for Protein-Vec, a protein embedding mixture of experts model☆38Jan 24, 2024Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆56Oct 17, 2025Updated 4 months ago
- In-silico design pipeline for evaluating protein structure diffusion models.☆29Jun 25, 2024Updated last year
- List of papers on protein binding site prediction☆11Aug 11, 2023Updated 2 years ago
- ☆11Sep 2, 2024Updated last year
- Deep learning + physical modeling for 3D protein metal ion binding prediction☆13Feb 24, 2025Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 5 months ago
- Metal and Water prediction☆13Feb 5, 2025Updated last year
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆47Oct 28, 2023Updated 2 years ago
- Fast protein backbone generation with SE(3) flow matching.☆314Jul 19, 2024Updated last year
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆31Dec 8, 2023Updated 2 years ago
- Send data to and from pymol from a remote server (e.g. a cluster running deep learning workflows)☆36Feb 17, 2025Updated last year
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Jun 19, 2025Updated 8 months ago
- Generate customized voxel representations of protein-ligand complexes using GPU.☆11Sep 8, 2025Updated 5 months ago
- Python package for P2 (Path Planning), a masked diffusion model sampling method for sequence generation (protein, text, etc.).☆23Aug 19, 2025Updated 6 months ago
- GNN enabled surrogate modeling for chemical docking☆15Nov 3, 2022Updated 3 years ago
- Taxonomy of Benchmarks in Graph Representation Learning☆21Dec 1, 2022Updated 3 years ago
- ☆26May 19, 2024Updated last year
- ☆31Dec 12, 2024Updated last year
- Cython implementation of PDB -> DataFrame parsing☆33Dec 23, 2025Updated 2 months ago
- TorchFEM: Another Finite Element Package...in PyTorch☆17Apr 19, 2024Updated last year
- ☆13Nov 26, 2024Updated last year
- A Python tool for creating and downsampling chemical pointclouds.☆13Apr 18, 2025Updated 10 months ago
- ☆15Mar 28, 2025Updated 11 months ago
- ☆18Jan 11, 2026Updated last month
- Python package for handling ModelCIF mmCIF and BinaryCIF files☆13Feb 12, 2026Updated 2 weeks ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆53Dec 9, 2025Updated 2 months ago
- ☆15Sep 26, 2025Updated 5 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 8 months ago
- Utility scripts to generate and evaluate parametrically guided beta barrel protein backbone structures.☆14Nov 14, 2025Updated 3 months ago
- A script able to extract ligands from pdb structure(s) and remove them from the original structure. The ligands are identified according …☆15Jul 13, 2022Updated 3 years ago
- Toolkit for structure-based deep learning on RNA.☆44Feb 9, 2026Updated 3 weeks ago
- ☆16Dec 10, 2024Updated last year
- Code for the paper "OneProt: Towards Multi-Modal Protein Foundation Models"☆21Oct 31, 2025Updated 4 months ago
- ☆16Feb 20, 2026Updated last week