By R. Carbó-Dorca, P.G. Mezey
This quantity highlights many of the advances in molecular similarity. Molecular similarity examine is a dynamic box the place the swift move of principles and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to effective algorithms and computing device courses utilized in industrially vital purposes is principally obvious. those purposes frequently function motivating components towards new advances within the primary and theoretical fields, and the mix of highbrow problem and sensible application offers mutual benefits to theoreticians and experimentalists. the purpose of this quantity is to provide an summary of the present methodologies of molecular similarity reviews, and to show new demanding situations, unsolved difficulties, and components the place vital new advances might be anticipated.
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Additional info for Advances in Molecular Similarity, Volume 2
45. ; Raimondi, D. L. J. Chem. Phys. 1963,38, 2686-2689. 46. Montgomery, D. C ; Peck, E. A. Introduction to Linear Regression Analysis. Wiley: New York 1992. 47. NESTED-MLR Program. ; Besalu, E. Institute of Computational Chemistry, University of Girona, 1996. 48. ; Tomasi, J. J. Chem. Phys. 1970, 52, 5270. 49. ; Lapena, F; Perez, J. J. Biol. Phys. 1986,14, 21-28. ; Sufie, E. Afinidad 1986,45, 483-485. 50. ; Stover, B. ; Eyring, E. M. Statistical Mechanics and Dynamics; Wiley: New York, 1964. 51.
Math. Chem. 1996,19, 47-56. 16. H. Molecular Connectivity and Drug Research; Academic Press: New York, 1976. 17. ; Besalu, E. J. Math Chem. in press. See also IQC Technical Report IT-IQC-011996. 18. Arsenin, V. Y Basic Equations and Special Functions of Mathematical Physics; Iliffe Books: London, 1968. " 19. See, for a computational formula over GTO's: Matsuoka, O. Int. J. Quantum Chem. 1973, 7, 365-381. 20. Bethe, H. ; Salpeter, E. E. Quantum Mechanics of One- and Two-Electron Systems; SpringerVerlag: Berlin, 1957.
In general, when a multiple QSM, consisting of a product of p density functions, is chosen, a (/7-l)-dimensional hypermatrix can be attached to every object in set S. The procedures outlined so far may be modified in the following way. Until now it has been supposed here that all elements of a given molecular set have been used to represent the same molecular elements, producing, in this manner, square dimensional numerical collections of the active molecular structures. But it is not necessary to proceed in this way, in order to obtain discrete molecular representations.