DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
☆36Oct 2, 2023Updated 2 years ago
Alternatives and similar repositories for diffusion-hopping
Users that are interested in diffusion-hopping are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆65Nov 28, 2023Updated 2 years ago
- source code for deppHop☆35Aug 19, 2022Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆50Oct 21, 2022Updated 3 years ago
- A Euclidean diffusion model for structure-based drug design.☆503Jun 25, 2025Updated 10 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆336Jan 10, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆38Jan 8, 2021Updated 5 years ago
- ☆39Jun 24, 2024Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆202Feb 12, 2023Updated 3 years ago
- ☆12Mar 16, 2024Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆92Mar 31, 2026Updated last month
- ☆16Jun 16, 2022Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆398Nov 16, 2023Updated 2 years ago
- Scripts for running alchemical, free-energy perturbation simulations using Gromacs☆17Feb 27, 2018Updated 8 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆378Apr 17, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆238Mar 10, 2023Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Dec 2, 2023Updated 2 years ago
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆14Jan 26, 2022Updated 4 years ago
- De Novo Drug Design with RNNs and Transformers☆180Feb 19, 2026Updated 2 months ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆72Jul 27, 2023Updated 2 years ago
- ☆17Dec 2, 2025Updated 4 months ago
- 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.
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆72Nov 20, 2023Updated 2 years ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆204Mar 22, 2026Updated last month
- Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and opt…☆17Apr 20, 2025Updated last year
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆66Jul 2, 2024Updated last year
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- Examples of MolScore implementations☆12May 30, 2024Updated last year
- ☆153Jul 31, 2025Updated 9 months ago
- Benchmarking deep learning models generating molecules in 3D☆18Apr 12, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆20Jul 3, 2024Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆38Jan 23, 2024Updated 2 years ago
- A geometry-complete diffusion generative model (GCDM) for structure-based drug design (Nature CommsChem)☆25Nov 6, 2024Updated last year
- ☆17Nov 14, 2022Updated 3 years ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆76Nov 23, 2024Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆49Jan 28, 2026Updated 3 months ago
- ☆12Oct 9, 2024Updated last year