Download e-book for kindle: Advances in Molecular Similarity, Volume 1 (Advances in by R. CarbA?-Dorca, P.G. Mezey

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 issues concerning molecular similarity, starting from the elemental actual homes underlying molecular behaviour to functions in industrially vital fields similar to pharmaceutical drug layout and molecular engineering. The editors wish that this sequence will inspire new principles and techniques, aid to systematize the quickly gathering new chemical details, 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)

Sample text

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. A Numerical Example Table 1 contains ordering information forfivemolecules: the isomers of methane and their four chloro derivatives. ^"^ After the mentioned optimization, the QMSM between all the molecular pairs has been computed.

Arch. Ges. Physiol. 1904, 105, 541. (e) Moore, W. Science 1919, 49, 572. P Chem. Rev. 1935,17,125. C. J. Appl. Chem. (London) 1954, ^, 41. (h) Hansch, C ; Fujita, T. J. Am. Chem. Soc. 1964, 86, 1616. ; Soler, R. J. Chem. Inf Comput. Sci. 1995,35,272. ; Alvarez-Bulla, J. Quant. -Act. Relat. 1995,14,24. ; Jurs, PC. J. Chem. Inf Comput. Sci. 1995, 35, 68. ; Giorgi, E; Gallo, G. J. Med. Chem. 1995, 38, 629. M. Strategy of Drug Design', John Wiley & Sons: New York, 1973. H. Molecular Connectivity in Chemistry and Drug Research; Academic: New York, 1976.

Fully optimized geometries of the studied molecular sets have been obtained using the Gaussian 92 program^^ under a STO-3G basis set for the first two examples (heptane isomers and pheromones). For the rest of the molecular sets, the AMPAC program^^ using the AMI methodology^^ has been employed. When no information about an active conformation has been available, we have attempted to compute a minimum energy conformation, and this has been included in QMSM calculations. Once the appropriate molecular geometry is obtained, a unique s function can be associated with each atom and the molecular density is reproduced in an approximate form using the ASA model.

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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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