CSUBioGroup / PGMGLinks
The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.
☆64Updated last year
Alternatives and similar repositories for PGMG
Users that are interested in PGMG are comparing it to the libraries listed below
Sorting:
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆48Updated last year
- ☆55Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆58Updated 2 years ago
- ☆58Updated last year
- 3D_Molecular_Generation☆100Updated 11 months ago
- MGA☆44Updated 4 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆78Updated 3 months ago
- ☆17Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆35Updated 4 months ago
- The graph-convolutional neural network for pka prediction☆89Updated last year
- structure-based explanation methods☆28Updated last year
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆40Updated 7 months ago
- a multi-property optimization method.☆32Updated 10 months ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆61Updated 3 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆81Updated last month
- ☆48Updated 2 years ago
- ☆40Updated 2 years ago
- ☆25Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆63Updated last month
- POLYGON VAE For de novo Polypharmacology☆40Updated 7 months ago
- ☆69Updated last year
- ☆15Updated 4 years ago