By R. CarbA?-Dorca, P.G. Mezey
The purpose of this article is to supply studies and monographs on issues related to molecular similarity, starting from the elemental actual houses underlying molecular behaviour to functions in industrially vital fields similar to pharmaceutical drug layout and molecular engineering. The editors wish that this sequence will motivate new principles and ways, aid to systematize the swiftly gathering new chemical info, and make chemistry greater understood and higher utilized.
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Additional resources for Advances in Molecular Similarity, Volume 1 (Advances in Molecular Similarity) (Advances in Molecular Similarity)
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.
6. 6. ; Calabuig, B. Proceedings del XIX Congresso Intemazionale dei Chimici Teorici dei Paesi di Espressione Latina, Roma, July, September 10-14,1990. J. Mol. Struct. (Teochem) 1992, 25^,517. 7. ; Calabuig, B. J. Chem. Inf. Comput. Sci. 1992,32,600. 8. ; Calabuig, B. : Amsterdam, 1992. 9. ; Calabuig, B. Int. J. Quantum Chem. 1992,42,1681. 10. ; Calabuig, B. Int. J. Quantum Chem. 1992,42,1695. 11. ; Martfnez, A. Molecular Engineering 1992,2,43. 12. ; Vera, L. Adv. Quant. Chem. 1994,25,253. 13. ; Besald, E.
63 can be observed from many points of view. Two of them, among many possibilities, will be briefly described. As a first example, let us suppose that the property or biological activity TC, appearing in Eq. 64, has a macroscopic character. Then, if this is so, within the quantum framework, where Eqs. 61 and 62 have been deduced, they are not so correct as in a microscopic environment. In this case the point-molecule U; elements can be transformed in some statistical mechanics fashion into g; elements.