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Molecular Similarity I pp 31–62Cite as

Foundations and recent developments on molecular quantum similarity

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Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 173))

Abstract

A general definition of the Quantum Molecular Similarity Measure is reported. Particular cases of this definition are discussed, drawing special attention to the new definition of Gravitational-like Quantum Molecular Similarity Measures. Applications to the study of fluoromethanes and chloromethanes, the Carbonic Anhydrase enzyme, and the Hammond postulate are presented. Our calculations fully support the use of Quantum Molecular Similarity Measures as an efficient molecular engineering tool in order to predict physical properties, biological and pharmacological activities, as well as to interpret complex chemical problems.

A contribution of the Grup de Química Quàntica de l'Institut d'Estudis Catalans.

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Authors and Affiliations

  1. Institut de Química Computacional, Universitat de Girona, Albereda, 3–5, 17071, Girona, Spain

    Emili Besalú, Ramon Carbó, Jordi Mestres & Miquel Solà

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  1. Emili Besalú
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  2. Ramon Carbó
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  3. Jordi Mestres
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  4. Miquel Solà
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K. Sen

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Besalú, E., Carbó, R., Mestres, J., Solà, M. (1995). Foundations and recent developments on molecular quantum similarity. In: Sen, K. (eds) Molecular Similarity I. Topics in Current Chemistry, vol 173. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-58671-7_6

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  • DOI: https://doi.org/10.1007/3-540-58671-7_6

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