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
- ☆57Updated 4 months ago
- 3D_Molecular_Generation☆101Updated 11 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- ☆37Updated 7 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆82Updated 2 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆64Updated last week
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 7 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 11 months ago
- my own studied materials and scripts☆55Updated 3 weeks ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆65Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆69Updated 11 months ago
- ☆37Updated 3 months ago
- ☆60Updated last year
- ☆15Updated last year
- ☆40Updated 7 months ago
- Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.☆23Updated 8 months ago
- ☆27Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- ☆17Updated 3 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆58Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆53Updated this week
- ☆56Updated last year
- ☆66Updated 10 months ago
- ☆60Updated 3 years ago
- ☆32Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆43Updated 5 months ago