DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design
☆378Apr 17, 2024Updated 2 years ago
Alternatives and similar repositories for DiffLinker
Users that are interested in DiffLinker are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A Euclidean diffusion model for structure-based drug design.☆503Jun 25, 2025Updated 10 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆398Nov 16, 2023Updated 2 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,502May 2, 2025Updated 11 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆50Oct 21, 2022Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆202Feb 12, 2023Updated 3 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆560Jul 10, 2022Updated 3 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆336Jan 10, 2024Updated 2 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆542Feb 19, 2025Updated last year
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆410May 17, 2023Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆282Feb 10, 2024Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206Apr 10, 2026Updated 2 weeks ago
- ☆57Mar 14, 2024Updated 2 years ago
- Plausibility checks for generated molecule poses.☆376Mar 7, 2026Updated last month
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 9 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆136Nov 6, 2022Updated 3 years ago
- ☆57May 9, 2025Updated 11 months ago
- A deep learning framework for molecular docking☆901Feb 26, 2026Updated 2 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆92Mar 31, 2026Updated 3 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated this week
- Implementation for SE(3) diffusion model with application to protein backbone generation☆419Jul 3, 2023Updated 2 years ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆235Dec 29, 2023Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- ☆39Jun 24, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆747Mar 31, 2026Updated last month
- Deep generative models of 3D grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- ☆26Oct 31, 2022Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 8 months ago
- ☆38Jan 8, 2021Updated 5 years ago
- EigenFold: Generative Protein Structure Prediction with Diffusion Models☆179Apr 6, 2023Updated 3 years ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆276Jun 9, 2023Updated 2 years ago
- Diffusion models of protein structure; trigonometry and attention are all you need!☆567Dec 12, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated last year
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆36Oct 2, 2023Updated 2 years ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆746Jun 19, 2024Updated last year
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆673Oct 30, 2025Updated 5 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆416Apr 3, 2026Updated 3 weeks ago
- GEOM: Energy-annotated molecular conformations☆246Apr 24, 2022Updated 4 years ago