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 studies and monographs on subject matters concerning molecular similarity, starting from the basic actual homes underlying molecular behaviour to functions in industrially vital fields reminiscent of pharmaceutical drug layout and molecular engineering. The editors wish that this sequence will motivate new rules and methods, support to systematize the speedily amassing new chemical info, and make chemistry greater understood and higher utilized.

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

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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.

ISBN: 0-7623-0131-7 43 44 BORIS B. STEFANOV and JERZY CIOSLOWSKI the phenomenon of molecular recognition is encountered. The recent progress in the real-space analysis of molecular structures has brought about the necessity for the assessment of similarities between atoms in molecules as well. A reliable measure of similarity between two quantum-chemical systems has to possess certain characteristics, namely: • general applicability; • lack of dependence on any information other than that already contained in the electronic wavefunctions of the two systems; • physical meaningfulness and interpretability; • synmietry with respect to the interchange of the two systems; • low computational cost; • a well-defined dependence on the mutual orientation of the two systems.

92 Note: "See Ref. 80. IX. CONCLUSIONS QMSM has been described as a tool for comparing molecular structures. The dualistic point of view {oo-D,n-D} associated with the QMSM representation of molecular sets has interesting applications and flexibility, implying freedom to describe new QMSI. This freedom permits one to find conversion relationships between C-class and D-class indices, and hidden connections between HodgkinRichards and Carbo C-class index definitions. Quantum molecular similarity measures form a nonempirical theoretical basis where QSPR or QSAR can be justified as scientific procedures.

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