By R. CarbA?-Dorca, P.G. Mezey
The purpose of this article is to supply reports and monographs on issues concerning molecular similarity, starting from the elemental actual homes underlying molecular behaviour to functions in industrially vital fields reminiscent of pharmaceutical drug layout and molecular engineering. The editors wish that this sequence will motivate new principles and ways, support to systematize the swiftly collecting new chemical info, and make chemistry higher 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)
The overlap-like similarity measures have been systematically used. In every case, a PLS and multilinear regression analysis has been performed over the obtained similarity matrix, and the best predictive model has been chosen. Normally, two or three PLS factors yield the best model. 32 CARB6-DORCA, BESALU, AMAT, and FRADERA Table 3. 86 Note: "See Table 4 for order number-molecular structure association. A. Prediction of Boiling Points for the Heptane Isomers Here, in the first place, a study of the boiling points for the heptane isomers is presented.
Adv. in Spectmsc. 1961, 2, 429. O. Phys. Rev. 1955, 97, 1474. O. Phys. Rev. 1955, 97, 1490. L5wdin, PO. Phys. Rev. 1955, 97, 1509. McWeeny, R. Prvc. Roy Soc. A 1955, 232, 114. McWeeny, R. Proc. Roy. Soc. A 1956,235,496. McWeeny, R. Pmc. Roy Soc. A 1959, 253, 242. H. Generalized Integral Transformations; Dover: New York, 1987. T>oxdxtQ\\i, 1990. L. Approximate Molecular Orbital Theory, McGraw-Hill: New York, 1970. S. / Chem. Phys. 1955, 23, 1833. Mulliken, R . S . / Chem. Phys. 1955, 23, 1841. S.
Eq. 38) (k = I). 28). 32)withK=X= 1. hPET Pake index (Eq. 33). “2‘cps: C-CI~SS index ( ~ q39) . ( r = 2) obtained from ‘*QN. m 24 CARB6-DORCA, BESALU, AMAT, and FRADERA This means that there exists a function directly connecting the two QMSIs. This relationship involves the two subtended angles of the dual molecular representation. In fact, Eq. 50 above may also be written like a ratio between the tangents of the angles of both representations: Finally, an inverse relationship will give the result: It can be seen, within this dual representation context, how QMSI, appearing very different at first glance, can be related in simple ways.