💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
☆201Feb 12, 2023Updated 3 years ago
Alternatives and similar repositories for 3D-Generative-SBDD
Users that are interested in 3D-Generative-SBDD are comparing it to the libraries listed below
Sorting:
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆385Nov 16, 2023Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆234Mar 10, 2023Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆486Jun 25, 2025Updated 8 months ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆369Apr 17, 2024Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆323Jan 10, 2024Updated 2 years ago
- ☆17Nov 14, 2022Updated 3 years ago
- ☆57Mar 14, 2024Updated last year
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Jul 2, 2024Updated last year
- ☆63Oct 25, 2022Updated 3 years ago
- 3D_Molecular_Generation☆106Nov 23, 2024Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Oct 21, 2022Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆43Apr 4, 2023Updated 2 years ago
- ☆13Dec 29, 2022Updated 3 years ago
- source code for deppHop☆36Aug 19, 2022Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆477Feb 22, 2026Updated last week
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆537Feb 19, 2025Updated last year
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆71Apr 5, 2021Updated 4 years ago
- De Novo Drug Design with RNNs and Transformers☆172Feb 19, 2026Updated last week
- ☆166Mar 14, 2024Updated last year
- generative model for drug discovery☆64Oct 25, 2025Updated 4 months ago
- Open source code for TankBind. Galixir Tenchnologies☆173Nov 1, 2023Updated 2 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- ☆549Jul 10, 2022Updated 3 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 4 months ago
- A deep learning framework for molecular docking☆865Updated this week
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,440May 2, 2025Updated 10 months ago
- ☆370May 24, 2025Updated 9 months ago
- ☆41Nov 10, 2020Updated 5 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆319Jan 4, 2024Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆69Nov 20, 2023Updated 2 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Jul 11, 2023Updated 2 years ago
- ☆14Jan 11, 2022Updated 4 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Aug 3, 2021Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆233Aug 19, 2025Updated 6 months ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆956Jul 8, 2024Updated last year