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

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

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I (49) where F represents the f i e l d constants and R the resonance constants. The constant jl was added i n order not to overemphasize the relative weight of the unsubstituted compound i n the leastsquares f i t t i n g procedure. In fact, the values of the residual constant i^ are very close to zero. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1979. 2. An interesting approach (73) i n which the parameters tum mechanical methods. The F/r.. ch002 a ¥/r = ±i ij 35 Structure-Activity Relationships OSMAN ET AL.

E . , the polar substituent constants a* which i s related to Oj). The a scale can hence be obtained from equations 46 and 47. The precision of such determinations i s inadequate because the factor a i n equation 47 i s too small. Values of a were also obtained from NMR (70) and IR (71) measurements. The major problem with the o scale i s that the o values are usually small with large standard deviations. ch002 p p p R R R R R log(£ ) - pjOj + p a (48) o As a multiparametric equation, i t requires more precise measurements and larger samples to attain s t a t i s t i c a l v a l i d i t y .

For conformat i o n a l ^ f l e x i b l e molecules the minimum energy conformations are chosen. This eliminates considerations of other conformers that may be important. Further, this method does not take into consideration that the steric interaction may cause a conformational change i n the molecule or cause a change i n i t s reactivity. The subjective way by which the molecules are superimposed on the reference molecule i s also a shortcoming of the method. This method, however, offers a potential solution to the problem of different a c t i v i t i e s of stereoisomers.

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