Exploration and Optimization of Structure–Activity Relationships in Drug Design using the Taguchi Method

Abstract

From engineering to drug design: Use of the Taguchi method to predict the optimal compound from a dataset could potentially allow the identification of the most biologically active compound without the synthesis of a full combinatorial library of derivatives. Our results show that the method achieved favorable outcomes for biological activities that are measured against specific target proteins. However, limitations were observed when the method was applied to data derived from a cell‐based system.

Chronic kidney disease of unknown etiology and the effect of multiple-ion interactions

“…However, while such discussions can be suggestive, they are hard to quantify. Modern methods for relating structure to activity (Yeo et al, 2012) may be used for toxicity studies, but this remains a largely unexplored area. In this study we assume that the association of ions in water to form ion pairs leads to a disruption of how these ions are docked or interact with protein layers, and create the possibility of toxic injury.…”