Review of Modern Computer-aided Drug Design Methods

Abstract

Computer technology has developed rapidly in recent decades, and it is also widely used in the field of drug research and development. Computer-aided drug design (CADD) has appeared in the form of assistance to drug discovery process in this background. Computer-aided drug design can save time which is spent in the experimental process in the real world. Since appearance of computer-based drug design strategies, the concepts of HTS, structure-based and ligand-based drug design (SBDD and LBDD), and virtual screening (VS) have been proposed. These technologies have their own advantages and disadvantages, and have different scope of application. This review provides an introduction of modern drug design strategies which are based on computer technology, classifies different methods and finds out the basic working principle of each one, the applicability and limitations of these methods are discussed and recommendations are provided in the application of each method.