PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecular Generation

  title={PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecular Generation},
  author={Hui Zhu and Renyi Zhou and Jing Tang and Min Li},
The rational design of novel molecules with desired bioactivity is a critical but challenging task in drug discovery, especially when treating a novel target family or understudied targets. Here, we propose PGMG, a pharmacophore-guided deep learning approach for bioactivate molecule generation. Through the guidance of pharmacophore, PGMG provides a flexible strategy to generate bioactive molecules with structural diversity in various scenarios using a trained variational autoencoder. We show… 

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