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
- 3D_Molecular_Generation☆100Updated 10 months ago
- ☆55Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆46Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆46Updated last year
- ☆58Updated last year
- MGA☆44Updated 4 years ago
- ☆58Updated 2 years ago
- ☆17Updated 2 years ago
- ☆32Updated 2 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- ☆15Updated 4 years ago
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆57Updated 2 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆34Updated 4 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆34Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- ☆47Updated 2 years ago
- structure-based explanation methods☆28Updated last year
- ☆28Updated 3 years ago
- a multi-property optimization method.☆32Updated 9 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 3 years ago
- ☆25Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆41Updated 3 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆76Updated 2 months ago
- Effective drug-target interaction prediction with mutual interaction neural network☆33Updated 3 years ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago