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

ISBN-10: 0080552714

ISBN-13: 9780080552712

ISBN-10: 0762301317

ISBN-13: 9780762301317

The purpose of this article is to supply experiences and monographs on subject matters concerning molecular similarity, starting from the elemental actual houses underlying molecular behaviour to functions in industrially vital fields akin to pharmaceutical drug layout and molecular engineering. The editors wish that this sequence will inspire new rules and ways, support to systematize the speedily amassing new chemical details, 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)

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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.

The second example shows four maps of the butanol molecule made in a similar way, using a chlorine atom as the moving structure (Figure 2). The map in Figure 2a was made in the plane defined by the three carbon atoms in the CHjCHjCHjfragment. These atoms produce the three strong peaks which can be seen at the left, while the -CHjOH carbon atom, being out of the plane gives a lower peak, at the right of Figure 2. 2 au over and parallel to the one in Figure 2a, the situation is inverted: the -CHjOH carbon is located on the plane and gives the strongest peaks, while the other atoms produce lower peaks.

38 above. Thus, this simple case shows the importance of the dual representation, linked to the use of QMSM, and involving the oo-dimensional and n-dimensional point-molecules description. D. Relationships between C- and D-Class QMSI After the previous discussion on the many possible QMSI forms, one can present various connections between the indices, describing the relationships between the members of C- and D-classes and how they can be transformed from one class to another. Knowing a set of D-class indices, [Djj], then it is easy to obtain a new set of C-class indices, {Cjj], and vice versa using any of the following rules: 1.

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

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