Dissimilarity-based algorithms for selecting structurally diverse sets of compounds. |
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| Authors: | P Willett |
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| Institution: | Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, United Kingdom. p.willett@sheffield.ac.uk |
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| Abstract: | This paper commences with a brief introduction to modern techniques for the computational analysis of molecular diversity and the design of combinatorial libraries. It then reviews dissimilarity-based algorithms for the selection of structurally diverse sets of compounds in chemical databases. Procedures are described for selecting a diverse subset of an entire database, and for selecting diverse combinatorial libraries using both reagent-based and product-based selection. |
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