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Research Article

Structural Diversity of Small Molecule Libraries

Anne Marie Munk Jørgensen^† and Jan T. Pedersen*^†

Acadia Pharmaceutials A/S, Fabriksparken 58, 2600 Glostrup, Denmark

J. Chem. Inf. Comput. Sci., 2001, 41 (2), pp 338–345

DOI: 10.1021/ci000111h

Publication Date (Web): February 15, 2001

†

Current address: H. Lundbeck A/S, Ottilia vej 9, DK-2700 Valby, Denmark.

Corresponding author. Phone: +45 36 30 13 11. FAX: +45 36 30 13 85. E-mail: jatp@lundbeck.com.

Abstract

A novel method for assessing structural diversity is presented. Maximum common subgraph identity is used as the measure of similarity between two chemical structures. A conditional probability treatment of simmilarity distributions for libraries of chemical structures is used to define diversity. This evaluation method together with the evaluation of traditional physicochemical properties is used to assess a large number of chemical libraries and to understand structural differences between these.

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