Quantitative structure-selectivity relationships: selective drug design.

Abstract

The concept of complex selectivity (Scn) permits the investigation of quantitative structure--selectivity relationships in the presence of n side effects; Scn permits differentiation of the most selective molecules rather than the most active ones in a congener series. Selectivity quantification in the presence of n side effects facilitates molecular comparisons. The information provided by Scn and its changes with increasing n is discussed. The proposed mathematical model is applied to the study of the selectivity of some antibiotics and antibacterial agents.