Computer-Assisted Drug Design by Edward C. Olson and Ralph E. Christoffersen (Eds.)

By Edward C. Olson and Ralph E. Christoffersen (Eds.)

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However, the same linear relationship can also hold for cases i n which several interaction mechanisms are important i f their r e l a tive contributions remain constant (1). Some of the risks i n identifying a substituent constant with a single interaction mechanism become clear i n examining the relation between o and o . If only a single interaction mechanism i s represented by a i t follows (1) that the difference, o -a , should be a constant. Table I (compiled from data i n (1)) shows that i t i s not.

Proof, or at least substantial indication, i s needed for the assumption that hydrophobic interactions are well represented by octanol/water partition coefficients. , solute-solvent, substituent-molecule)• Electronic effects, although relatively well understood i n chemical systems (mainly due to the successful separations of effects), have a vague meaning i n biological systems because the mechanism of interaction of the drug with the biological system i s not known. Several sites on the drug may be important for the interaction, and more than one electronic parameter may be needed to account for the interaction.

For small changes i n this variable they should be proportional to each other x c W J -J w Q 0 a s t s a 0 = f(I -I ) w (40) 0 Substituting equation 40 i n equation 39 we obtain AF = ( I - I ) ( ( X - H > W 0 I I + F#J R< X" H>) J J ( 4 1 ) Thus, for the TT constants for the same molecular system RX depends linearly on the solvent systems i n which they were determined. Since TT i s an additive-constitutive property of the molecule we can obtain logP from the TT values of the constituting parts (23, 24).

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