Drug-drug similarity measure and its applications

Abstract

Drug similarities play an important role in modern biology and medicine, as they help scientists gain deep insights into drugs' therapeutic mechanisms and conduct wet labs that may significantly improve the efficiency of drug research and development. Nowadays, a number of drug-related databases have been constructed, with which many methods have been developed for computing similarities between drugs for studying associations between drugs, human diseases, proteins (drug targets) and more. In this review, firstly, we briefly introduce the publicly available drug-related databases. Secondly, based on different drug features, interaction relationships and multimodal data, we summarize similarity calculation methods in details. Then, we discuss the applications of drug similarities in various biological and medical areas. Finally, we evaluate drug similarity calculation methods with common evaluation metrics to illustrate the important roles of drug similarity measures on different applications.

Keywords: drug discovery; drug repositioning; drug similarity; similarity calculation method.