Similarity and Diversity in Chemical Design

Research output: Chapter in Book/Report/Conference proceedingChapter


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.

Original languageEnglish (US)
Title of host publicationInterdisciplinary Applied Mathematics
PublisherSpringer Nature
Number of pages35
StatePublished - 2010

Publication series

NameInterdisciplinary Applied Mathematics
ISSN (Print)0939-6047
ISSN (Electronic)2196-9973


  • Chemical Descriptor
  • Chemical Library
  • Distance Geometry
  • Drug Design
  • Singular Value Decomposition

ASJC Scopus subject areas

  • Applied Mathematics
  • Computational Mathematics
  • Computational Theory and Mathematics
  • Management Science and Operations Research


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