The roles of computer-aided drug synthesis in drug development

Abstract

With the improvements in computer computing ability, data accumulation and rapid algorithm development, the integration of artificial intelligence (AI) and drug synthesis has been accelerated, significantly improving the design and synthesis of drug molecules. Recently, data-driven computer-aided synthesis tools have been quickly and widely applied in retrosynthetic analysis, reaction prediction and automated synthesis, which can effectively accelerate the process of drug discovery and development and improve the quality of designed and synthesized drug molecules. Here, we review the development and applications of computer-aided synthesis technology and introduce recent advances in computer-aided drug development from three aspects: computer-aided drug design, computer-aided drug synthesis route design and computer-aided intelligent drug synthesis machines. Furthermore, the challenges and opportunities of computer-aided drug synthesis technology are discussed.