Modeling antileukemic activity of carboquinones with electrotopological state and chi indices

J Chem Inf Comput Sci. 1999 Mar-Apr;39(2):356-61. doi: 10.1021/ci980130f.

Abstract

The antileukemic activity (medium effective dose, MED) of a set of 37 carboquinones was modeled using a combination of the electrotopological state (E-state) and molecular connectivity indices with multiple linear regression. A four-variable model gave good statistics: r2 = 0.90, s = 0.21. Using the leave-one-out method, the cross-validation statistics indicate a model useful for prediction: r2press = 0.85, spress = 0.26. The same variables were used to model the optimum effective dose (OD): r2 = 0.88, s = 0.19. The cross-validation statistics indicate a model useful for prediction: r2press = 0.83, spress = 0.23. The descriptor variables are interpreted in terms of the molecular structure.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Antineoplastic Agents / chemistry*
  • Antineoplastic Agents / pharmacology*
  • Carbazilquinone / analogs & derivatives*
  • Carbazilquinone / chemistry
  • Carbazilquinone / pharmacology
  • Drug Screening Assays, Antitumor
  • Electrochemistry
  • Leukemia, Experimental / drug therapy*
  • Models, Chemical*
  • Structure-Activity Relationship

Substances

  • Antineoplastic Agents
  • Carbazilquinone