Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
☆112Jul 20, 2023Updated 3 years ago
Alternatives and similar repositories for GraphBP
Users that are interested in GraphBP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆414Nov 16, 2023Updated 2 years ago
- 3D_Molecular_Generation☆117Nov 23, 2024Updated last year
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 4 years ago
- Deep generative models of voxel grids for structure-based drug discovery☆239Mar 10, 2023Updated 3 years ago
- 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.
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆74Apr 17, 2024Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆350Jan 10, 2024Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.☆537Jun 25, 2025Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆69Dec 6, 2024Updated last year
- Open source code for TankBind. Galixir Tenchnologies☆189Nov 1, 2023Updated 2 years ago
- ☆26Mar 11, 2022Updated 4 years ago
- ☆30Aug 1, 2026Updated 2 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆52Oct 21, 2022Updated 4 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆402Apr 17, 2024Updated 2 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 4 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22May 19, 2022Updated 4 years ago
- Molecule Optimization via Fragment-based Generative Models