Abstract
Following an introduction to drug discovery research, this chapter presents some mathematical formulations and approaches to a few problems involved in chemical database analysis that might interest mathematical/physical scientists. This material, though preliminary, is included since chemical design (and the closely related field of combinatorial chemistry) is a rapidly growing field of wide interest, for example in medicinal chemistry; see subsection 14.1.5 for an overview of this chapter and its limitations.
Every sentence I utter must be understood not as an affirmation but as a question.
Niels Bohr (1885–1962).
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© 2002 Springer Science+Business Media New York
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Schlick, T. (2002). Similarity and Diversity in Chemical Design. In: Molecular Modeling and Simulation. Interdisciplinary Applied Mathematics, vol 21. Springer, New York, NY. https://doi.org/10.1007/978-0-387-22464-0_14
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DOI: https://doi.org/10.1007/978-0-387-22464-0_14
Publisher Name: Springer, New York, NY
Print ISBN: 978-1-4757-5893-1
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