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Computation of the molecular shapes’ similarity and diversity using USR method and General Shape Index

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Abstract

Regarding the molecular shape, shapes’ similarity and shapes’ diversity the paper presents (1) a new molecular descriptor, (2) using of the new descriptor together with the previous Ultrafast Shape Recognition (USR) formula, (3) a quantitative method to verify the observance of the ‘QSAR axiom’, (4) a formula for identification of the activity and shape ‘cliffs’, (5) a method to divide in classes any group of molecules, (6) a criterion to identify the ‘atypical’ molecules and (7) a method, based on Shannon entropy formula, for computation of the molecules’ diversity and the similarity of two groups of molecules. The proposed formulas/procedures are simple and suggestive. The algorithm which uses the proposed descriptor and USR formula describes correctly enough the molecular similarity in three analyzed groups of molecules.

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Authors and Affiliations

  1. Centre of Organic Chemistry, Romanian Academy, Sector 6, Spl. Independentei 202B, PO Box 35-108, MC 060023, Bucharest, Romania

    Laszlo Tarko

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  1. Laszlo Tarko
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Correspondence to Laszlo Tarko.

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Tarko, L. Computation of the molecular shapes’ similarity and diversity using USR method and General Shape Index. J Math Chem 53, 1576–1591 (2015). https://doi.org/10.1007/s10910-015-0506-6

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  • DOI: https://doi.org/10.1007/s10910-015-0506-6

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