A comparative QSAR study of benzamidines complement-inhibitory activity and benzene derivatives acute toxicity

Subhash C Basak, Brian D Gute, Bono Lučić, Sonja Nikolić, Nenad Trinajstić

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

A novel QSAR study of benzamidines complement-inhibitory activity and benzene derivatives acute toxicity is reported and a new efficient method for selecting descriptors is used. Complement-inhibitory activity QSAR models of benzamidines contain from one to five descriptors. The best, according to fitted and cross-validated statistical parameters, is shown to be the five-descriptor model. Models with a higher number of indices did not improve over the five-descriptor model. The benzene derivatives structure-toxicity models involve up to seven linear descriptors. Multiregression models, containing up to ten nonlinear descriptors, are also reported for the sake of comparison with previously obtained additivity models. Comparison with benzamidine complement-inhibitory activity models and with benzene derivatives toxicity models from the literature favors our novel approach.

Original languageEnglish (US)
Pages (from-to)181-191
Number of pages11
JournalComputers and Chemistry
Volume24
Issue number2
DOIs
StatePublished - Mar 2000

Bibliographical note

Funding Information:
This is contribution number 256 from the Center for Water and the Environment of the Natural Resources Research Institute. This work was supported, in part, by Grants F49620-94-1-0401 and F49620-96-1-0330 from the United States Air Force and 00980606 from the Ministry of Science and Technology of the Republic of Croatia. We thank reviewers for helpful comments.

Keywords

  • Benzene
  • Complement-inhibitory activity
  • Five-descriptor model
  • QSAR study

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