By F. Darvas
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Extra info for Chemical Structure–Biological Activity Relationships: Quantitative Approaches. Proceedings of the 3rd Congress of the Hungarian Pharmacological Society, Budapest, 1979
The predicted and measured activities were in good agreement (Table I). Discussion One of the most common objection to the use of FW and similar indicator variable based methods is that they are able to predict biological activity only within a limited set of compounds. Albeit it is true, as the paper demonstrated we were not hindered by this limitation. Our experience showed that FW method is often able to yield a predictive equation even in these cases, where the physicochemical parameters do not lead to a useful equation.
So!. 85 ). 54 + - - Col, lind. 73 + + Stem, rad. 09 > . 13 <1. 19 + + SEROTONIN > 2 . 08 + + VPI MOTILITY EVIPAN IX X 36 > 2. 20 < 1. 43 - + TETRAZOL 1. 34 <2,60 < 2 . 38 - - - + ~~ <2,37 < 2. 37 ~~ + + + + + SEROTONIN MOTILITU ANTIINFLAM Xfl measured predicted values va- dim- 1 FW BEL FREE lue ension TETRAZOL SEROTONIN MOTILITU EVIPAN ANTIINFLAM 1 A = ED50 , mg/kg ~~ 1. 31 B = r150 , Jig/ml C= log ED50 , mg/kg 2 according to the rules detailed in the text 3 no calculated data 4 abbreviations for activities: tetrazoi = antipentilene-tetrazol activity; MES = maximal electroshock inhibiting activity; serotonin = antiserotonin activity; motility = motility-increasing activity; evipan = potentiation of hexobarbital narcosis; antiinflam = carrhagenin-oedema inhibiting activity 37 Table P.
Practically the simplified versions of Eq. (1) can be used. One reason for simplification is the fact that the steric influence remains constant for substituents where the variation of structure occurs at the third or more remote atom from the reaction center (Talvik & Palm, 1971). In this case log k° + 6E s = = C and the correlation equation involves apparently two variable parameters. , 1973). , 1973). 3 are practically equal to zero. This permits the treatment of both alkyl and electronegative substituents in a common system as the s* values for these groups approach the same limit zero as the inductive effect attenuates.
Chemical Structure–Biological Activity Relationships: Quantitative Approaches. Proceedings of the 3rd Congress of the Hungarian Pharmacological Society, Budapest, 1979 by F. Darvas