☆148Jul 31, 2025Updated 7 months ago
Alternatives and similar repositories for PMDM
Users that are interested in PMDM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- MDM☆56Feb 9, 2024Updated 2 years ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆156May 14, 2025Updated 10 months ago
- 3D_Molecular_Generation☆107Nov 23, 2024Updated last year
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆324Jan 10, 2024Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 2 years ago
- Official repository for MolCRAFT series☆145Oct 27, 2025Updated 4 months ago
- ☆65Nov 28, 2023Updated 2 years ago
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)☆69Jul 27, 2023Updated 2 years ago
- Diffusion model based protein-ligand flexible docking method☆117Oct 30, 2024Updated last year
- A Euclidean diffusion model for structure-based drug design.☆491Jun 25, 2025Updated 8 months ago
- ☆39Jun 24, 2024Updated last year
- 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
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆92Jan 29, 2026Updated last month
- ☆41Jun 3, 2025Updated 9 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆37Jan 23, 2024Updated 2 years ago
- ☆11Oct 14, 2023Updated 2 years ago
- ☆12Oct 9, 2024Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 6 months ago
- Papers about Structure-based Drug Design (SBDD)☆143Sep 1, 2025Updated 6 months ago
- ☆22Mar 8, 2024Updated 2 years ago
- ☆36Jun 30, 2024Updated last year
- A Multi-Task Generative model for Structure-Based Drug Design☆60Updated this week
- POLYGON VAE For de novo Polypharmacology☆41Mar 5, 2025Updated last year
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆373Apr 17, 2024Updated last year
- Plausibility checks for generated molecule poses.☆363Mar 7, 2026Updated 2 weeks ago
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆190Updated this week
- Pose checks for 3D Structure-based Drug Design methods☆94Nov 3, 2024Updated last year
- Official implementation of "BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design" (Advan…☆30Jul 24, 2025Updated 8 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆47Jan 28, 2026Updated last month
- EGFI: Drug-Drug Interaction Extraction and Generation with Fusion of Enriched Entity and Sentence Information☆20Mar 6, 2023Updated 3 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆70Nov 20, 2023Updated 2 years ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆214Apr 15, 2025Updated 11 months ago
- ☆135Aug 8, 2024Updated last year
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆111Oct 31, 2024Updated last year
- ☆41Mar 26, 2025Updated 11 months ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆36Oct 2, 2023Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆172Feb 6, 2026Updated last month