Similarity and Diversity in Chemical Design

Abstract

Following a simple introduction to drug discovery research, this chapter presents some mathematical formulations and approaches to problems involved in chemical database analysis that might interest mathematical/physical scientists. With continued advances in structure determination, genomics, and high-throughput screening and related (more focused) techniques, in silico drug design is playing an important role as never before. Thus, traditional structure-directed library design methods in combination with newer approaches like fragment-based drug design [496, 1447], virtual screening [453, 1179], and system-scale approaches to drug design [236, 278, 649] will form important areas of research.