Chemometric methods in molecular design by Han van de Waterbeemd, Hendrik Timmerman, Raimund Mannhold,

By Han van de Waterbeemd, Hendrik Timmerman, Raimund Mannhold, Povl Krogsgaard-Larsen

The statistical research of experimental and theoretical facts lies on the middle of recent drug layout. This practice-oriented guide is a finished account of recent chemometric tools in molecular layout. It provides ideas for making extra rational offerings within the making plans of syntheses, and describes suggestions for reading organic and chemical info. Written by way of the world's specialists, it offers in-depth details on * molecular techniques * experimental layout within the making plans of syntheses * multivariate research of chemical and organic info * statistical validation of QSAR effects an extra profit: the booklet incorporates a severe survey of commercially to be had software program programs either for statistical research in addition to for particular functions. commercial and educational researches in medicinal chemistry and natural chemistry will price this e-book as an invaluable resource of data for his or her day-by-day paintings. additionally to be had: complex Computer-Assisted concepts in Drug Discovery, edited via H. van de Waterbeemd

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G. 20, 211. 3 Partition Coefficient - Log P The relative affinity of a drug molecule for an aqueous or lipid medium is an important correlate of drug activity due to absorption, transport, and partitioning phenomena. oLtdnol I-octanol, and [CIaqueoua is the concentration of the solute in the aqueous phasc [21]. Compounds for which P > 1 are lipophilic or hydrophobic, and compounds for which P < 1 are hydrophilic. Log P has been shown to be highly correlated with a diversity of biological activities, including drug activity, toxicity, pesticidal activity, genotoxic activity, and others.

This equation assumes that there is no inductive or resonance contribution and that E , is dependent of the medium in which the rate constants are measured. By definition, E, = 0 for the methyl group. , 261. Bulkier substituents usually generate negative values for E,. The E , parameter is correlated with the van der Waals radii of the substituent’s atoms and is also related to electronic contributions. Although these E , parameters were derived for physical organic chemistry, they have also been extensively applied to biological activity problems with success and form one of the traditional substituent constant parameters for QSARs.

Marcel Dekker, New York, 1980, p. 321 -345 [73] Pearlman, R. , Quuntum Chem. Prog. Exchange Bull. 1, I 5 - 16 ( 1 98 I) [74] Pearlman, R. , Molecular Surface Area a n d Volume: Their Calculations and Use in Predicting Solubilities and Free Eiiergics of Dissolution. I n : Partition Coc~ffi’c~ioit Dctc~/niritrfiorz trnd Esfiniurion, Dunn, W . , Block, J. , and Pearlman, R . , Pcrgamon Press, New York (1986) p. 3- 10 [75] Pearlman, R . , Yalkowsky, S. , and Banerje, S. J . , J . c. C ’ h 0 1 2 .

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