Chemical Biology: Approaches to Drug Discovery and Development to Targeting Disease

Chapter 2: Computational Approaches to Drug Discovery and Development

Honglin Li

Mingyue Zheng

Xiaomin Luo

Weiliang Zhu

Hualiang Jiang

Chinese Academy of Sciences, Shanghai Institute of Materia Medica, Shanghai, China

Recently, computational approaches have been considerably appreciated in drug discovery and development. Their applications span almost all stages in the discovery and development pipeline, from target identification to lead discovery, from lead optimization to preclinical or clinical trials. In conjunction with medicinal chemistry, molecular and cell biology, and biophysical methods as well, computational approaches will continuously play important roles in drug discovery. Several new technologies and strategies of computational drug discovery associated with target identification, new chemical entity discovery, and lead optimization will be the focus of this review.

Drug research and development (R & D) is a comprehensive, expensive, and time-consuming enterprise, and it is full of risk throughout the process [1]. Numerous new technologies have been developed and applied in drug R & D to shorten the research cycle and to reduce the expenses. Among them, computational approaches have revolutionized the pipeline of discovery and development [2]. In the last 40 years, computational technologies for drug R & D have evolved very quickly, especially in recent decades with the unprecedented development of biology, biomedicine, and computer capabilities. In the postgenomic ...