zaixizhang / DrugGPS_ICML23Links
Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"
☆30Updated last year
Alternatives and similar repositories for DrugGPS_ICML23
Users that are interested in DrugGPS_ICML23 are comparing it to the libraries listed below
Sorting:
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- ☆56Updated 3 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- 3D_Molecular_Generation☆100Updated 11 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- ☆15Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆79Updated last month
- ☆36Updated 6 months ago
- ☆40Updated 7 months ago
- ☆58Updated last year
- ☆36Updated 3 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 7 months ago
- my own studied materials and scripts☆54Updated last week
- ☆55Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.