DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
☆39Oct 2, 2023Updated 3 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:
- ☆42Jun 24, 2024Updated 2 years ago
- ☆26Updated this week
- ☆67Nov 28, 2023Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆537Jun 25, 2025Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years 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.
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆414Nov 16, 2023Updated 2 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆44Sep 25, 2023Updated 3 years ago
- ☆39Jan 8, 2021Updated 5 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
- source code for deppHop☆36Aug 19, 2022Updated 4 years ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆16Dec 2, 2023Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆52Oct 21, 2022Updated 4 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆402Apr 17, 2024Updated 2 years ago
- 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.
- A web-based novel drug design platform for up-to-date bioisosteric replacement☆30May 13, 2026Updated 5 months ago
- ☆12Jul 2, 2024Updated 2 years ago
- ☆25Mar 8, 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
- Autoregressive fragment-based diffusion for target-aware ligand design☆37May 23, 2024Updated 2 years ago
- ☆21Sep 29, 2026Updated last month
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- ☆17Sep 4, 2023Updated 3 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆97Mar 31, 2026Updated 6 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆29Aug 18, 2024Updated 2 years ago
- A GFlowNet with a chemical synthesis action space.☆135Jan 31, 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
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆25Aug 17, 2023Updated 3 years ago
- ☆41Jun 30, 2024Updated 2 years ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆21Sep 28, 2024Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 3 years ago
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- De Novo Drug Design with RNNs and Transformers☆192Oct 15, 2026Updated 2 weeks ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆26Mar 11, 2022Updated 4 years ago
- Deep generative models of voxel grids for structure-based drug discovery☆239Mar 10, 2023Updated 3 years ago
- Pharmacophore software by Silicos☆11May 22, 2017Updated 9 years ago
- ☆12Mar 16, 2024Updated 2 years ago
- ☆163Jul 31, 2025Updated last year
- 3D-MolT5: Leveraging Discrete Structural Information for Molecule-Text Modeling (ICLR 2025)☆20Oct 23, 2025Updated last year
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated 2 years ago