A Quantum-Inspired Method for Three-Dimensional Ligand-Based Virtual Screening

  title={A Quantum-Inspired Method for Three-Dimensional Ligand-Based Virtual Screening},
  author={Maritza Hernandez and Guo Liang Gan and Kirby Linvill and Carl Dukatz and Jun Feng and Govinda Bhisetti},
  journal={Journal of chemical information and modeling},
Measuring similarity between molecules is an important part of virtual screening (VS) experiments deployed during the early stages of drug discovery. Most widely used methods for evaluating the similarity of molecules use molecular fingerprints to encode structural information. While similarity methods using fingerprint encodings are efficient, they do not consider all the relevant aspects of molecular structure. In this paper, we describe a quantum-inspired graph-based molecular similarity… 
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