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New PDF release: Advances in Molecular Similarity, Volume 1 (Advances in

By R. CarbA?-Dorca, P.G. Mezey

ISBN-10: 0080552714

ISBN-13: 9780080552712

ISBN-10: 0762301317

ISBN-13: 9780762301317

The purpose of this article is to supply reports and monographs on themes concerning molecular similarity, starting from the basic actual houses underlying molecular behaviour to purposes in industrially vital fields similar to pharmaceutical drug layout and molecular engineering. The editors desire that this sequence will motivate new principles and ways, support to systematize the speedily gathering new chemical details, and make chemistry greater understood and higher utilized.

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Extra resources for Advances in Molecular Similarity, Volume 1 (Advances in Molecular Similarity) (Advances in Molecular Similarity)

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787 Quantum Molecular Similarity Measures 39 Table 11. Calculated and Experimental Values for the Activity of the Baker Triazines in the Predictive Set Mol. Numbers 7 14 18 20 Exp. Activities^ Calc. 92 Note: "See Ref. 80. IX. CONCLUSIONS QMSM has been described as a tool for comparing molecular structures. The dualistic point of view {oo-D,n-D} associated with the QMSM representation of molecular sets has interesting applications and flexibility, implying freedom to describe new QMSI. This freedom permits one to find conversion relationships between C-class and D-class indices, and hidden connections between HodgkinRichards and Carbo C-class index definitions.

The Petke index attached to every molecular couple is lower bound to the Carb6 index, as it can be easily deduced from the respective definitions. The Tanimoto index gives the lowest C-class index values while the ^^^C^^ index bears the highest ones. One can consider the application of each index for specific purposes. In any case, the Carb6 index appears to be a robust choice. VII. ^"^ Since recently QMSM have been used as parameters in Quantum Molecular Similarity Measures 25 "quantitative structure-activity relationships" (QSAR),^^ it seems worthwhile to search for the possible practical formalism allowing QMSM to be used in "quantitative structure-property relationships" (QSPR) or QSAR environments.

In QSPR, unless one chooses, in a very restricted way, the elements of the point-molecule q, as discussed some years ago^'^^ no direct meaning can be whatsoever attached to the elements of the vector x. E. Discrete Expectation Values The form of Eq. 59 in a QMSM environment may be written in a parallel manner as, w^u = 7C (60) where the constant n role, as a molecular property, is preserved here too. However, contrary to Eq. 59, to the elements of coefficient vector w which may be obtained by a least-squares technique, as in the QSPR context, one can always attach a coherent theoretical meaning related to the whole QMSM theory so far developed.

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Advances in Molecular Similarity, Volume 1 (Advances in Molecular Similarity) (Advances in Molecular Similarity) by R. CarbA?-Dorca, P.G. Mezey


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