By Han van de Waterbeemd, Hendrik Timmerman, Raimund Mannhold, Povl Krogsgaard-Larsen
The statistical research of experimental and theoretical information lies on the center of contemporary drug layout. This practice-oriented guide is a entire account of recent chemometric equipment in molecular layout. It provides techniques for making extra rational offerings within the making plans of syntheses, and describes concepts for examining organic and chemical information. Written through the world's specialists, it offers in-depth details on * molecular suggestions * experimental layout within the making plans of syntheses * multivariate research of chemical and organic facts * statistical validation of QSAR effects an extra profit: the booklet encompasses a severe survey of commercially on hand software program programs either for statistical research in addition to for detailed purposes. business and educational researches in medicinal chemistry and natural chemistry will worth this e-book as an invaluable resource of knowledge for his or her day-by-day paintings. additionally on hand: complicated Computer-Assisted strategies in Drug Discovery, edited via H. van de Waterbeemd
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Additional resources for Chemometric methods in molecular design
26 Peter C. Jurs, Steven L. Dixon, Lcaririr M . Egolf' One application of substructure descriptors is as indicator variables. Indicator variables have been used in QSAR studies for a long titnc, since it is easy to generate just one such variable. Two sets of compounds which differ from each other only by a substructure existing in one set but not the other can be studied as an entire set when using an indicator variable. This yields a model which simultaneously utilizes all other independent variables and then combines the models via the indicator variable.
30 P e t e r C. Jurs, Steven L. nc M . 000 Figure 6. Plot o f t h c logarithm o f the octanol/watcr partition cocflicient vcrsiis the path-one moleculw connectivity l x ' Tor ;I set 138 simple organic compounds. 000 C O N N E C T I V I T Y INDEX Kappa indexes are calculated relative to the least branched (linear) and most branched (star) compounds with the same number of atoms a s the molecule beinginvestigated. The equation for 2 x illustrates this, 2x = 2(2Pn1ax) (2Pniiti)/(2Pi)2 (23) where 2 x is the shape index based on paths of length 2, 'P,,,,, is thc maximum number of 2 bond fragments possible with the number of atoms in a molecule, i, 2P,in is the minimum number of 2 bond fragments possible with the number of atoms in a molecule, i, and 2Piis the number of 2 bond fragments in a molecule, i.
And Hall, L. sc,trrc,/r, Academic Press, New York, 1986  Murray, W. , Hall, L. , and Kier, L. , J . Pharni. , 64. , J . Clicnz. I l i f ; Cornput. Sci. 33, 292-295 (1993)  Kier, L. , Qurint. -Ai,t. Rcdut. , Climi. , 4, 109- I I6 (1985)  Kicr, L. , Quunt. -Acr. Rdrir. , Clwtii. Biol.. 5, I - 7 (1986)  Kier, L. , Q u m t . S t r w t . - A c t . Reluf. C/ic/ii. , B i d . , A d ) , Drug. 16. 85-225 (1987)  Purcell. W. , Bass, G . , a n d Clayton, J. si~q~ri, Wilcy, New York. 1973 [SO] Martin, Y.
Chemometric methods in molecular design by Han van de Waterbeemd, Hendrik Timmerman, Raimund Mannhold, Povl Krogsgaard-Larsen