Similarity methods in analog selection, property estimation and clustering of diverse chemicals

Subhash C Basak, Brian D Gute, Denise Mills

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

This account summarizes Dr. Subhash Basak's work in the field of molecular similarity. In particular, it looks at the development and application of quantitative molecular similarity analysis (QMSA) techniques using physicochemical properties, topological indices, and atom pairs as descriptors for developing structure- or property-based similarity spaces and the use of a k-nearest neighbors (kNN) technique to estimate the properties or activities of chemicals within the space. Additionally, the account discusses the novel tailored similarity technique pioneered by Dr. Basak's research group and discusses the future of molecular similarity analysis techniques.

Original languageEnglish (US)
Pages (from-to)157-210
Number of pages54
JournalArkivoc
Volume2006
Issue number9
StatePublished - Dec 1 2006

Keywords

  • Atom pair
  • QMSA
  • Similarity
  • Tailoring
  • Topological indices
  • kNN technique

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