Mathematical descriptors for the prediction of property, bioactivity, and toxicity of chemicals from their structure: A chemical-cum-biochemical approach

Subhash C. Basak

Research output: Contribution to journalReview articlepeer-review

31 Scopus citations

Abstract

This review article covers major aspects of mathematical chemistry, QSAR, chemoinformatics, bioinformatics, and molecular modeling research carried out by Subhash C. Basak and coworkers during 1968 to the present time in three distinct phases: 1) Department of Biochemistry, University of Calcutta and Charuchandra College, India (1968-1981); 2) Department of Chemistry & Biochemistry, University of Minnesota, Duluth, USA (1982-1987), and 3) Natural Resources Research Institute, University of Minnesota, Duluth, UMD-NRRI (1988-date). Topics discussed include development of novel mathematical descriptors of molecules and biomolecules; QSAR, HiQSAR, DiffQSAR and I-QSAR studies using chemodescriptors and biodescriptors; formulation of arbitrary quantitative molecular similarity analysis (QMSA) and tailored QMSA methods and their applications. The role of proper statistical methods in QSAR formulation and validation as well as the critical role of such methods in the molecular descriptor landscape of the twenty first century are also addressed.

Original languageEnglish (US)
Pages (from-to)449-462
Number of pages14
JournalCurrent computer-aided drug design
Volume9
Issue number4
DOIs
StatePublished - Jan 1 2013
Externally publishedYes

Keywords

  • Analog selection
  • Arbitrary similarity
  • Biodescriptor
  • Chemodescriptor
  • DNA
  • Differential quantitative structure-activity relationship (DiffQSAR)
  • Drug design
  • Graph invariant
  • Hazard assessment
  • Hierarchical quantitative structure-activity relationship (HiQSAR)
  • Integrated quantitative structure-activity relationship (I-QSAR)
  • Major pillars of QSAR
  • Mathematical descriptor
  • Mathematical proteomics
  • Molecular similarity
  • Proper cross validation
  • Proteomics descriptor
  • Quantitative molecular similarity analysis (QMSA)
  • Quantitative structure-activity relationship (QSAR)
  • RNA
  • Ridge regression
  • Tailored QMSA
  • Topochemical (TC) indices
  • Topological indices
  • Topostructural (TS) indices

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