Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]
☆97Mar 31, 2026Updated 7 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
- ShEPhERD-2 code: Interaction Profiles as a Universal Language for Generative Molecular Design☆64Oct 23, 2026Updated last week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆53Sep 27, 2026Updated last month
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- ☆90Feb 17, 2026Updated 8 months 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.
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆164May 14, 2025Updated last year
- ☆18Jul 7, 2024Updated 2 years ago
- ☆164Sep 24, 2026Updated last month
- ☆22Oct 3, 2026Updated 3 weeks ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆26May 22, 2025Updated last year
- TarPass, a benchmark for target-aware de novo molecular generation.☆16Sep 23, 2026Updated last month
- Synthetic Accessibility via Fragment Assembly Generation☆25Jul 3, 2026Updated 3 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- ☆12Jul 2, 2024Updated 2 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.
- 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…☆42Sep 22, 2026Updated last month
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆72Jul 5, 2026Updated 3 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆24Feb 20, 2025Updated last year
- Plausibility checks for generated molecule poses.☆418Oct 3, 2026Updated 3 weeks ago
- ☆43Jul 8, 2023Updated 3 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
- ☆91Jan 11, 2025Updated last year
- ☆61May 9, 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.
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated last year
- ☆41Jun 30, 2024Updated 2 years ago
- ☆12Jan 28, 2024Updated 2 years ago
- ☆102Aug 23, 2024Updated 2 years ago
- ☆40Feb 20, 2026Updated 8 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >☆330Sep 14, 2025Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆35Mar 24, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A Multi-Task Generative model for Structure-Based Drug Design☆72Oct 12, 2026Updated 2 weeks ago
- ☆54Jan 17, 2026Updated 9 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆350Jan 10, 2024Updated 2 years ago
- [ICML 2026 GenBio Workshop] Official Implementation for "Harmonic Torsional Diffusion for Protein-Ligand Flexible Docking"☆17Jun 30, 2026Updated 4 months ago
- This repository provides the scripts to generate and analyze the LOBSTER dataset of small molecule superpositions. The dataset is availab…☆12Nov 18, 2024Updated last year
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆181Jun 25, 2026Updated 4 months ago
- A web-based novel drug design platform for up-to-date bioisosteric replacement☆30May 13, 2026Updated 5 months ago