By R. CarbA?-Dorca, P.G. Mezey
The purpose of this article is to supply stories and monographs on themes concerning molecular similarity, starting from the basic actual homes underlying molecular behaviour to purposes in industrially vital fields similar to pharmaceutical drug layout and molecular engineering. The editors desire that this sequence will motivate new principles and techniques, aid to systematize the quickly collecting new chemical details, and make chemistry greater understood and higher utilized.
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Additional info for Advances in Molecular Similarity, Volume 1 (Advances in Molecular Similarity) (Advances in Molecular Similarity)
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. Chem.
30 has been used too. When the parameters in the Eq. 32 take the values K = 1 and X = 0 the Hodgkin-Richards index is obtained, whereas the Tanimoto index appears naturally when K-X-\. As a function of the D-class index of infinite order described in Eq. 31, the Petke index^* can also be defined as having the form: <%,= z„rD,,r' (33) C. QMSI in the Molecular Point-Cloud n-Dimensional Representation The polyhedron nature of the molecular point-cloud has not been used so far. Here, the columns of the similarity matrix Z can be taken directly to obtain new index forms.
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. Stefanov and Jerzy Cioslowski I. II. III. IV. V. VI. VII. Introduction Similarity of Molecules Atoms in Molecules (AIMs) Similarity of AIMs: Theory Similarity of AIMs: Computations Similaritiesof AIMs: Applications Summary Acknowledgment References 43 45 47 48 51 56 58 59 59 I. '^'^ The ability to quantify the extent to which two molecules are similar is of a paramount importance to numerous scientific disciplines such as, to name a few, enzymology, pharmacology, toxicology, and polymer design.
Advances in Molecular Similarity, Volume 1 (Advances in Molecular Similarity) (Advances in Molecular Similarity) by R. CarbA?-Dorca, P.G. Mezey