Abstract
Similarity and diversity methods play an important role in new applications such as virtual screening, combinatorial library design and the analysis of hits from high throughput screening. This paper describes an approach that measures ‘relative’ similarity and diversity between chemical objects, in contrast to the use of the concept of a total or ‘absolute’ reference space. The approach is elucidated using the multiple potential 3D pharmacophores method (a modification to the Chem-X/ChemDiverse method), which can be used for both ligands and protein sites. The use of ‘receptor-relevant’ BCUT chemistry spaces from DiverseSolutions is also discussed.
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Pearlman, R.S. and Deandra, F. Manuscript in preparation.
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Mason, J.S. (2002). Absolute vs Relative Similarity and Diversity. In: Dean, P.M., Lewis, R.A. (eds) Molecular Diversity in Drug Design. Springer, Dordrecht. https://doi.org/10.1007/0-306-46873-5_4
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DOI: https://doi.org/10.1007/0-306-46873-5_4
Publisher Name: Springer, Dordrecht
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