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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 instruction manual is a entire account of recent chemometric tools in molecular layout. It offers recommendations for making extra rational offerings within the making plans of syntheses, and describes options for examining organic and chemical information. Written by means of the world's specialists, it offers in-depth info 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 gain: the e-book encompasses a severe survey of commercially on hand software program programs either for statistical research in addition to for specific functions. commercial and educational researches in medicinal chemistry and natural chemistry will price this ebook as an invaluable resource of knowledge for his or her day-by-day paintings. additionally to be had: complex Computer-Assisted suggestions in Drug Discovery, edited by way of H. van de Waterbeemd

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Drs. 1 Representations of Molecules Peter C. Jurr, Stewn L. Dixon, Lecinne M . Egolf Abbreviations BA CPSA HMO MO NATOMS NOCC QSAR RP-HPLC Biological activity Charged partial surface area Huckel molecular orbital Molecular orbital Number of atoms Number of occupied orbitals Quantitative structure-activity relationship Reversed-phase high performance liquid chromatography Symbols B, B5 c, [CI EHOMO EL",, E, F *F f YLEC f " C L K k L. % r S SiELEC Substituent length parameter measured along attachment bond axis Substituent length parameter measured perpendicular to attachment bond Molar concentration Energy of the highest occupied molecular orbital Energy of the lowest unoccupied molecular orbital Tafts steric substituent parameter Dewar and Grisdale field substituent constant Swain and Lupton field substituent constant Electrophilic frontier orbital density for atom, i Nucleophilic frontier orbital density for atom, i Equilibrium constant Rate constant; capacity factor Substituent length parameter measured along attachment bond axis Dewar and Grisdale mesomeric substituent constant Number of observations in a statistical correlation Octanol/water partition coefficient Original Randii- molecular connectivity index Swain and Lupton resonance substituent constant Statistical correlation coefficient; van der Waals radius Standard deviation of regression Electrophilic superdelocalizability for atom, i Nucleophilic superdelocalizability for atom, i Kappa shape index for paths of length, n Kappa shapc index corrected for atom type Charton steric constant Charton energy-corrected steric constant Hydrophobic substitucnt constant Hammctt reaction constant Path-n molecular connectivity index Valence-correctcd molecular connectivity index Hammett electronic substituent constant Normalized electronic substituent constant Exalted substituent constant for electron-withdrawing groups Exalted substituent constant for electron-releasing groups Taft inductive substituent constant Taft and Lewis fundamental inductivc substituent constant Hammett constant for rwtu substituents Hammett constant for puru substituents Taft and Lewis fundamental resonance substitilent constant Introduction The objective of a QSAR study is to develop a relationship between thc structures of a set of compounds and the biological activity (BA) of interest [I].

I. Ani. CWI. Soc. 98, 377-383 (1976) [68] Kamlct, M . , and Taft, R. , J . Am. C’liem. Soc. , Molecuhr Orbital Theory f b r Orgimic. Clicrizists, Wiley, New York, I96 I [70] Kier, L. , Moliwrlur Orhitul T l i ~ o r yin Driig Resrurch, Academic Press. , J . Pliys. Cliwi. 68, 441 -451 (1964) [72] Pearlman, R. , Molecular Surface Arcas and Volumes a n d Their Use in Structure-Activity Propcrtirs of’Drugs, Vol. 10. Yalkowsky. S. H . , Sikula, Relationships. In: P h j , ~ i cClieniicul ~l A. , and Valvani, S.

Chcn?. Soc. 75. , The Par~iiiieterization of Lipophilicity and other Structural Properties in Drug Dcsign. Vol. 16, Testa. , cd.. Academic Press, New York (1987) p. , J . An?. Chrni. Soc. , and Leo, A. ,for Corrc,lcition A n ~ r / . s/rj,trntl Biology, John Wiley & Sons, New York, 1979 [21] Leo, A. , Methods of Calculating Partition Cocfficicnts. ~~ CIicvnixtrj'. Vol. sigiz, Hansch, C.. Saninics. P. , and Taylor. J . , Pergamon Press New York (1990) p. , J . Chromcit. 373, 191 -225 (1986) [23] Hansch.

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