By R. CarbA?-Dorca, P.G. Mezey
The purpose of this article is to supply studies and monographs on themes regarding molecular similarity, starting from the elemental actual homes underlying molecular behaviour to functions in industrially vital fields resembling pharmaceutical drug layout and molecular engineering. The editors wish that this sequence will motivate new rules and ways, support to systematize the quickly gathering new chemical info, and make chemistry greater understood and higher utilized.
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Extra info for Advances in Molecular Similarity, Volume 1 (Advances in Molecular Similarity) (Advances in Molecular Similarity)
R. Analytica Chimica Acta 1986, 755, 1-17. ; Escom: Leiden, 1993. 42 77. 78. 79. 80. 81. 82. 83. ; Wei. C; Seybold. O. J. Am. Chem. Soc. 1988. 4186-4194. E. Molecular Basis of Odor, C. C. Thomas. 1970. Hopfinger. J. / Am. Chem. Soc. 1980. 7196. Hadjipavlou-Litina. ; Hansch. C. Chem. Rev. 94,1483-1505. Clementi. ; Roetti. CM/. DataNucl. 14,177. Mestres. ; Carb6. ; Duran. M. / Am. Chem. Soc. 1994. 5909-5915. Solk. ; Mestres. ; Duran. ; Carb6. R. J. Chem. Inf. Comput. Sci. 34,1047-1053. SIMILARITY OF ATOMS IN MOLECULES Boris B.
Consider the two-dimensional case discussed above in Eq. 40. The C-class index appearing in Eq. 42 can be also interpreted as the cosine of the angle subtended by the two-dimensional representations presented in Eq. 41. One can take this correspondence allowed for any C-class index, even if computed in a discrete twodimensional scenario, as, ^^^c^a=cos(y^^). One can take into account the cosine of the angle subtended by the two oo-dimensional density function distributions, associated at the same time to the two molecular electronic structures involved.
The resulting values are listed in Table 1. Also, for every molecular pair, the most representative QMSI are reported in Table 2. It can be seen from Table 2 that the distance index of infinite order, column D^^f, has a quite different behavior with respect to the other distance indices. The main difference is found in the diagonal elements of the matrix: there no null elements appear. It can be seen how the Carb6 and Hodgkin-Richards indices give related values for every molecular pair. 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.
Advances in Molecular Similarity, Volume 1 (Advances in Molecular Similarity) (Advances in Molecular Similarity) by R. CarbA?-Dorca, P.G. Mezey