DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
☆369Apr 17, 2024Updated last year
Alternatives and similar repositories for DiffLinker
Users that are interested in DiffLinker are comparing it to the libraries listed below
Sorting:
- A Euclidean diffusion model for structure-based drug design.☆485Jun 25, 2025Updated 8 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆384Nov 16, 2023Updated 2 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,440May 2, 2025Updated 9 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- ☆549Jul 10, 2022Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Oct 21, 2022Updated 3 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆536Feb 19, 2025Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆323Jan 10, 2024Updated 2 years ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆405May 17, 2023Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆281Feb 10, 2024Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆204Jan 24, 2025Updated last year
- Plausibility checks for generated molecule poses.☆355Feb 9, 2026Updated 2 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆477Updated this week
- Protein-ligand structure prediction☆238Jul 31, 2025Updated 7 months ago
- ☆57Mar 14, 2024Updated last year
- Implementation for SE(3) diffusion model with application to protein backbone generation☆414Jul 3, 2023Updated 2 years ago
- A deep learning framework for molecular docking☆860Dec 23, 2025Updated 2 months ago
- Deep generative models of 3D grids for structure-based drug discovery☆234Mar 10, 2023Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆88Jan 29, 2026Updated 3 weeks ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆229Dec 29, 2023Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- ☆26Oct 31, 2022Updated 3 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆693Jan 21, 2026Updated last month
- ☆54May 9, 2025Updated 9 months ago
- ☆39Jun 24, 2024Updated last year
- EigenFold: Generative Protein Structure Prediction with Diffusion Models☆180Apr 6, 2023Updated 2 years ago
- Diffusion models of protein structure; trigonometry and attention are all you need!☆564Dec 12, 2023Updated 2 years ago
- ☆135Nov 6, 2022Updated 3 years ago
- GEOM: Energy-annotated molecular conformations☆240Apr 24, 2022Updated 3 years ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆393Updated this week
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 6 months ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆731Jun 19, 2024Updated last year
- Geometric Latent Diffusion Models for 3D Molecule Generation☆271Jun 9, 2023Updated 2 years ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆648Oct 30, 2025Updated 4 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- ☆166Mar 14, 2024Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- CReM: chemically reasonable mutations framework☆261Dec 16, 2025Updated 2 months ago
- ☆113Apr 17, 2023Updated 2 years ago