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Molecular Similarity II pp 45–71Cite as

Using molecular electrostatic potential maps for similarity studies

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Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 174))

Abstract

In this work the use of molecular electrostatic potential (MEP) maps for similarity studies is reviewed in light of the latest results. First, methods of obtaining MEP maps is overviewed. The methodology, reliability and the efficiency of calculations based on semi-empirical as well as ab initio methods are discussed in detail. Point-charge models and multipole expansion methods which provide MEP maps of satisfactory quality are evaluated critically. Later on, similarity indices of various kinds are analyzed, compared and examples of their use are shown. Finally, the last section lists and summarizes software packages capable of calculating MEP map based similarity indices.

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Authors and Affiliations

  1. Applied Chemistry Department, József Attila University, Rerrich B. tér 1., H-6720, Szeged, Hungary

    Gyula Tasi

  2. Department of Organic Chemistry, József Attila University, Dóm tér 8., H-6720, Szeged, Hungary

    István Pálinkó

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  1. Gyula Tasi
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  2. István Pálinkó
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Kali Das Sen

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© 1995 Springer-Verlag

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Tasi, G., Pálinkó, I. (1995). Using molecular electrostatic potential maps for similarity studies. In: Sen, K.D. (eds) Molecular Similarity II. Topics in Current Chemistry, vol 174. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-58672-5_23

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  • DOI: https://doi.org/10.1007/3-540-58672-5_23

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