qiangbo1222 / Uni-RXN-official
☆23Updated 7 months ago
Related projects ⓘ
Alternatives and complementary repositories for Uni-RXN-official
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- ☆50Updated 11 months ago
- ☆48Updated 11 months ago
- 3D_Molecular_Generation☆80Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆40Updated 4 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆51Updated 2 weeks ago
- ☆32Updated last year
- Diffusion model based protein-ligand flexible docking method☆92Updated 3 weeks ago
- ☆56Updated last year
- ☆35Updated last year
- ☆29Updated 2 years ago
- ☆89Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆38Updated 10 months ago
- ☆26Updated 7 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆58Updated this week
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆56Updated 8 months ago
- ☆16Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆28Updated 3 weeks ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆28Updated 9 months ago
- ☆93Updated 3 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆47Updated 4 months ago
- Graph variational encoders for drug engineering and potentiation☆26Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆28Updated 10 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆13Updated last week
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆29Updated 3 years ago
- my own studied materials and scripts☆42Updated this week
- ☆24Updated 2 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆42Updated this week
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month