Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]
☆97Mar 31, 2026Updated 6 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]☆41Sep 8, 2026Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆52Sep 27, 2026Updated 2 weeks ago
- ☆22Oct 3, 2026Updated last week
- ☆18Jul 7, 2024Updated 2 years ago
- ☆160Sep 24, 2026Updated 2 weeks ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆163May 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 8 months ago
- Codebase for Paper: Benchmarking Real-World Applicability of Molecular Generative Models from De novo Design to Lead Optimization with Mo…☆39Sep 22, 2026Updated 3 weeks ago
- ☆87Feb 17, 2026Updated 7 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆69Jul 5, 2026Updated 3 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
- 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.
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 5 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- ☆40Feb 20, 2026Updated 7 months ago
- Plausibility checks for generated molecule poses.☆411Oct 3, 2026Updated last week
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆26May 22, 2025Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆180Jun 25, 2026Updated 3 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆83Mar 27, 2025Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆27May 15, 2019Updated 7 years ago
- ☆61May 9, 2025Updated last year
- ☆40Jun 30, 2024Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆347Jan 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☆400Apr 17, 2024Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- ☆16Aug 8, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆39Oct 2, 2023Updated 3 years ago
- ☆90Jan 11, 2025Updated last year
- ☆20Sep 29, 2026Updated last week
- ☆54Jan 17, 2026Updated 8 months ago
- A universal structure-directed lead optimization☆80Jan 30, 2026Updated 8 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☆53Sep 28, 2024Updated 2 years ago