• Corpus ID: 231855503

Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19

  title={Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19},
  author={Logan T. Ward and Jenna A. Bilbrey and Sutanay Choudhury and Neeraj Kumar and Ganesh Sivaraman},
Design of new drug compounds with target properties is a key area of research in generative modeling. We present a small drug molecule design pipeline based on graph-generative models and a comparison study of two state-of-the-art graph generative models for designing COVID-19 targeted drug candidates: 1) a variational autoencoder-based approach (VAE) that uses prior knowledge of molecules that have been shown to be effective for earlier coronavirus treatments and 2) a deep Q-learning method… 

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