wzxxxx / Prompt-MolOptLinks
a multi-property optimization method.
☆32Updated 10 months ago
Alternatives and similar repositories for Prompt-MolOpt
Users that are interested in Prompt-MolOpt are comparing it to the libraries listed below
Sorting:
- structure-based explanation methods☆28Updated last year
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆64Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆61Updated 3 months ago
- MGA☆44Updated 4 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- 3D_Molecular_Generation☆100Updated 11 months ago
- ☆48Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- ☆69Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- ☆40Updated 7 months ago
- ☆28Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆63Updated last month
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆58Updated 2 years ago
- ☆28Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆78Updated 3 months ago
- Token-Mol 1.0:tokenized drug design with large language model☆55Updated 2 weeks ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- ☆48Updated 2 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆35Updated 4 months ago
- Official implementation of SketchMol.☆30Updated 8 months ago
- Accurate ADMET Prediction with XGBoost☆39Updated 2 years ago
- ☆36Updated 3 months ago
- ☆55Updated last year
- ☆58Updated last year
- my own studied materials and scripts☆54Updated last week
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago