Prediction of anticancer activity of 2-phenylindoles: Comparative molecular field analysis versus ridge regression using mathematical molecular descriptors

Subhash C Basak, Qianhong Zhu, Denise Mills

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

Topological indices (TIs) and atom pairs (APs) were used to develop quantitative structure-activity relationships (QSARs) for anticancer activity for a set of 43 derivatives of 2-phenylindole. Results show that QSARs formulated using TI+AP outperform those using either TI or AP alone. The q 2 of the ridge regression model using TI+AP was 0.867 as compared to 0.705 reported in the literature using the comparative molecular field analysis (CoMFA) method.

Original languageEnglish (US)
Pages (from-to)541-550
Number of pages10
JournalActa Chimica Slovenica
Volume57
Issue number3
StatePublished - Sep 1 2010

Keywords

  • Anticancer activity
  • Colchicine site inhibitors (CSIs)
  • Comparative molecular field analysis (CoMFA)
  • Mathematical molecular descriptors
  • Phenylindole
  • Tubulin

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