MCASE study of the multidrug resistance reversal activity of propafenone analogs

Gilles Klopman, Hao Zhu, Gerhard Ecker, Peter Chiba

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

A database containing 130 propafenone type chemicals which have been tested for their multidrug resistance (MDR) reversal activity was compiled. Using the Multiple Computer-Automated Structure Evaluation (MCASE) program to analyze this database, an underlying relationship between MDR reversal activity and octanol/water partition coefficient was found. An MDR reversal model was created based on this database by the baseline activity identification algorithm (BAIA) of the MCASE program. The main phamacophores relevant to MDR reversal activity were identified.

Original languageEnglish (US)
Pages (from-to)291-297
Number of pages7
JournalJournal of Computer-Aided Molecular Design
Volume17
Issue number5-6
DOIs
StatePublished - 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Drug Discovery
  • Computer Science Applications
  • Physical and Theoretical Chemistry

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