3D_Molecular_Generation
☆106Nov 23, 2024Updated last year
Alternatives and similar repositories for ResGen
Users that are interested in ResGen are comparing it to the libraries listed below
Sorting:
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆73Nov 23, 2024Updated last year
- ☆17Nov 14, 2022Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- ☆148Jul 31, 2025Updated 7 months ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- ☆76Dec 20, 2023Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆111Aug 13, 2025Updated 6 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆385Nov 16, 2023Updated 2 years ago
- ☆24Jul 5, 2023Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- ☆41Mar 26, 2025Updated 11 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆25Nov 7, 2025Updated 3 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Dec 24, 2025Updated 2 months ago
- A universal structure-directed lead optimization☆71Jan 30, 2026Updated last month
- ☆13Oct 9, 2024Updated last year
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Sep 19, 2023Updated 2 years ago
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆153May 14, 2025Updated 9 months ago
- A Euclidean diffusion model for structure-based drug design.☆486Jun 25, 2025Updated 8 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Feb 20, 2024Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆90Jan 29, 2026Updated last month
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆72Apr 17, 2024Updated last year
- ☆55May 9, 2025Updated 9 months ago
- ☆11Oct 14, 2023Updated 2 years ago
- ☆13Jul 7, 2024Updated last year
- ☆40May 22, 2024Updated last year
- Papers about Structure-based Drug Design (SBDD)☆142Sep 1, 2025Updated 6 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆323Jan 10, 2024Updated 2 years ago
- PocketGen (Nature Machine Intelligence 24): Generating Full-Atom Ligand-Binding Protein Pockets☆213Apr 15, 2025Updated 10 months ago
- ☆64Nov 28, 2023Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆56Oct 17, 2025Updated 4 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Mar 24, 2025Updated 11 months ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆37Jan 23, 2024Updated 2 years ago
- Plausibility checks for generated molecule poses.☆358Feb 9, 2026Updated 3 weeks ago
- Official repository for MolCRAFT series☆144Oct 27, 2025Updated 4 months ago
- Deep generative models of 3D grids for structure-based drug discovery☆234Mar 10, 2023Updated 2 years ago