A Euclidean diffusion model for structure-based drug design.
☆537Jun 25, 2025Updated last year
Alternatives and similar repositories for DiffSBDD
Users that are interested in DiffSBDD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆402Apr 17, 2024Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆350Jan 10, 2024Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆414Nov 16, 2023Updated 2 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,589May 2, 2025Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Multi-domain Distribution Learning for De Novo Drug Design☆171Jan 26, 2026Updated 9 months ago
- ☆576Jul 10, 2022Updated 4 years ago
- Plausibility checks for generated molecule poses.☆418Oct 3, 2026Updated 3 weeks ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆553Feb 19, 2025Updated last year
- 3D_Molecular_Generation☆117Nov 23, 2024Updated last year
- A deep learning framework for molecular docking☆1,007Updated this week
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 3 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆243May 30, 2025Updated last year
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆72Jul 27, 2023Updated 3 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆310Dec 23, 2025Updated 10 months ago
- Deep generative models of voxel grids for structure-based drug discovery☆239Mar 10, 2023Updated 3 years ago
- ☆163Jul 31, 2025Updated last year
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆164May 14, 2025Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆68Jul 2, 2024Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆421May 17, 2023Updated 3 years ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆471Sep 11, 2026Updated last month
- Protein-ligand structure prediction☆242Jul 31, 2025Updated last year
- 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.
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆59May 6, 2024Updated 2 years ago
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆245Dec 29, 2023Updated 2 years ago
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆289Feb 10, 2024Updated 2 years ago
- ☆826May 18, 2026Updated 5 months ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆39Oct 2, 2023Updated 3 years ago
- List of Molecular and Material design using Generative AI and Deep Learning☆951Oct 19, 2026Updated last week
- Diffusion model based protein-ligand flexible docking method☆121Oct 30, 2024Updated last year
- Official Repository for the Uni-Mol Series Methods☆1,175May 29, 2025Updated last year
- Official repository for MolCRAFT series☆160Oct 27, 2025Updated last year
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆890Oct 13, 2026Updated 2 weeks ago
- Interface for AutoDock, molecule parameterization☆390Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆553Updated this week
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆337Oct 6, 2025Updated last year
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆548Mar 22, 2026Updated 7 months ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆235Apr 15, 2025Updated last year
- Implementation for SE(3) diffusion model with application to protein backbone generation☆426Jul 3, 2023Updated 3 years ago