Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oral]
☆92Jan 29, 2026Updated last month
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]☆35Updated this week
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆156May 14, 2025Updated 10 months ago
- ☆21May 28, 2025Updated 9 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 9 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 6 months ago
- Plausibility checks for generated molecule poses.☆363Mar 7, 2026Updated 2 weeks ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆324Jan 10, 2024Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆33Mar 24, 2025Updated 11 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated last month
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆53Nov 5, 2025Updated 4 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 8 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- ☆93Aug 23, 2024Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- 3D_Molecular_Generation☆107Nov 23, 2024Updated last year
- ☆16Jul 7, 2024Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Sep 25, 2024Updated last year
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆69Jul 27, 2023Updated 2 years ago
- ☆56May 9, 2025Updated 10 months ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆21Feb 20, 2025Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆17Apr 7, 2025Updated 11 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆228Jan 20, 2026Updated 2 months ago
- ☆54Jan 17, 2026Updated 2 months ago
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆373Apr 17, 2024Updated last year
- ☆25Dec 6, 2025Updated 3 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Jun 30, 2025Updated 8 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 5 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆30Dec 3, 2025Updated 3 months ago
- ☆148Jul 31, 2025Updated 7 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆172Feb 6, 2026Updated last month
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆36Oct 2, 2023Updated 2 years ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆24May 22, 2025Updated 10 months ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆32Oct 23, 2025Updated 5 months ago
- ☆12Oct 9, 2024Updated last year
- Language models for drug discovery using torchrl☆116Sep 16, 2025Updated 6 months ago
- Uni-Dock: a GPU-accelerated molecular docking program☆285Dec 15, 2025Updated 3 months ago