• Home
  • Science General
  • Advances in Molecular Similarity, Volume 1 (Advances in by R. CarbA?-Dorca, P.G. Mezey

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

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

The purpose of this article is to supply reports and monographs on subject matters regarding molecular similarity, starting from the elemental actual homes underlying molecular behaviour to purposes in industrially very important fields similar to pharmaceutical drug layout and molecular engineering. The editors wish that this sequence will motivate new rules and ways, support to systematize the quickly collecting new chemical details, and make chemistry larger understood and higher utilized.

Show description

Read or Download Advances in Molecular Similarity, Volume 1 (Advances in Molecular Similarity) (Advances in Molecular Similarity) PDF

Similar science (general) books

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

Example text

12. ; Vera, L. Adv. Quant. Chem. 1994,25,253. 13. ; Besald, E. , Amsterdam, 1995. 14. ; Soli, M. ; SpringerVerlag: Berlin, 1995, Vol 173, pp. 31-62. 15. ; Carb6, R. J. Comp. Chem. 1994,15,1113. 16. Constans, P; Carb6, R. J. Chem. Inf Comput. Sci. 1995 (in press). 17. L. J. Chem. , Faraday Trans. 1987,83,449. 18. L. / Computer-Aided Mol. Design 1989,3, 253. 19. L. J. Am. Chem. Soc. 1992,114,4773 . 20. D. J. Am. Chem. Soc. 1991, H3,64. 21. ; Challacombe, M. Int. J. Quant. Chem. 1991,25,81. 22. ; Cioslowski, J.

Every QO in a given state can be described by their DIT. QO can be compared by means of a QSM or a QSI. Projection of a QOS into some n-dimensional space is always feasible. A QOS ordering exists. Mendeleev's postulates (see Ref. 13 for more details) describe the fact that it is always possible to extract information, in the way previously described, from the studied QOS. The postulates can be connected to the following points of the theory: Postulate I is a usual quantum mechanical assumption.

A vast number of possible QSM manipulations exist leading to diverse QSI definitions. Simultaneously with the definition of QMSM, the "quantum molecular similarity indices" have evolved. In the seminal paper*'^ on the subject two indices were defined. They can be named: correlation or cosine-like and as Euclidian distancelike, constituting a pair of similarity and dissimilarity indices respectively. Following this early perspective, Hodgkin and Richards^' have described a new index, claiming a better performance within molecular comparison purposes for this new index form than the behavior of the original correlation-like one.

Download PDF sample

Rated 4.90 of 5 – based on 46 votes