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.
All Science Journal Classification (ASJC) codes
- Drug Discovery
- Computer Science Applications
- Physical and Theoretical Chemistry