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 stories and monographs on themes related to molecular similarity, starting from the elemental actual houses underlying molecular behaviour to purposes in industrially vital fields corresponding to pharmaceutical drug layout and molecular engineering. The editors wish that this sequence will inspire new principles and methods, support to systematize the swiftly amassing new chemical info, and make chemistry greater 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)

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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. " arises whenever Advances in Molecular Similarity Volume 1, pages 43-59 Copyright © 1996 by JAI Press Inc.

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. " arises whenever Advances in Molecular Similarity Volume 1, pages 43-59 Copyright © 1996 by JAI Press Inc.

Thomas. 1970. Hopfinger. J. / Am. Chem. Soc. 1980. 7196. Hadjipavlou-Litina. ; Hansch. C. Chem. Rev. 94,1483-1505. Clementi. ; 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.

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