Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]
☆95Mar 31, 2026Updated 5 months ago
Alternatives and similar repositories for shepherd
Users that are interested in shepherd are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆38Jul 15, 2026Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆51Jun 5, 2026Updated 2 months ago
- ☆21May 28, 2025Updated last year
- ☆17Jul 7, 2024Updated 2 years ago
- ☆147Jul 14, 2026Updated last month
- 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.
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆164May 14, 2025Updated last year
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆23Feb 20, 2025Updated last year
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 6 months ago
- ☆82Feb 17, 2026Updated 6 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆59Jul 5, 2026Updated last month
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated 11 months ago
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 4 months 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.
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- ☆40Feb 20, 2026Updated 6 months ago
- Plausibility checks for generated molecule poses.☆401Mar 7, 2026Updated 5 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆33Aug 2, 2026Updated last month
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆25May 22, 2025Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆179Jun 25, 2026Updated 2 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆78Mar 27, 2025Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- 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.
- ☆27May 15, 2019Updated 7 years ago
- ☆60May 9, 2025Updated last year
- ☆39Jun 30, 2024Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆346Jan 10, 2024Updated 2 years ago
- ☆102Aug 23, 2024Updated 2 years ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆72Jul 27, 2023Updated 3 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆395Apr 17, 2024Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆15Aug 8, 2025Updated last year
- 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.
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆37Oct 2, 2023Updated 2 years ago
- ☆89Jan 11, 2025Updated last year
- ☆20Dec 2, 2025Updated 9 months ago
- ☆54Jan 17, 2026Updated 7 months ago
- A universal structure-directed lead optimization☆79Jan 30, 2026Updated 7 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- Machine Learning model for molecular micro-pKa prediction☆52Sep 28, 2024Updated last year