By Hugo Kubinyi
Using strong pcs has revolutionized molecular layout and drug discovery. completely researched and well-structured, this finished guide covers powerful and effective options in 3D-QSAR and complex statistical research. The emphasis is on displaying clients the right way to observe those equipment and stay away from high priced and time-consuming methodical error. themes coated comprise * mixture of statistical equipment and molecular modeling instruments * rational use of databases * complex statistical options * neural networks and specialist structures in molecular layout This booklet addresses the practitioner in and examine, in addition to the amateur wishing to develop into accustomed to glossy instruments in medicinal chemistry.
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Extra info for Advanced Computer-Assisted Techniques in Drug Discovery
Comput. , J. Am. Stat. Ass. 84, 165-175 (1989) [ 151 Todeschini, R. , Chemometrics Zntell. Lab. Syst. 16, 25 - 35 (1 992)  Mardia, K. , Kent, J. T. and Bibby, J. , Friedman, J. A, and Stone, C. , Classification and Regression Trees, Wadsworth & Brooks, Monterey, 1984  Bratko, I. 1 Chemometrics and Molecular Modeling 37  Politzer, P. and Truhlar, D. , Chemometrics Intell. Lab. Syst. , Boggia, R. , J. , Esbensen, K. , J. E. , J. Chemometrics 1, 19-31 (1987)  GAUSSIAN 90, Revision H: Frisch, M.
To obtain a global model that takes into account the electrostatic characteristics of the whole PCDD series, other points have been added and selected in threedimensional MEP distributions (Fig. 13): y‘, 6’,ya, yb, 6a and 66 are useful for improving the description of the lateral zones, sa, sb, da, db in order to sample the oxygen atom zone. A variable selection has been performed by means of a systematic search for all the possible models associated with any combinations of these descriptors. The models with the highest degrees of correlation which we obtained are reported in Table 5 alongside the r2 and r’, values.
Soc. 107, 3902-3909 (1 985)  Dewar, M. J. S. , 1 Am. Chem. Soc. , St. Louis, MO, USA  Burket, U. and Allinger, N. , Molecular Mechanics. American Chemical Society, Washington, 1982  Weiner, S. T. , J. Comput. Chem. L. , J Am. Chem. Soc. , G. , Scolastico, C. , Quant. StrucL-Act. Relat. , Todeschini, R. , Pharm. Pharmacol. Left. , Salimbeni, A. , J. -Aided. Mol. Des. , Todeschini, R. , MolecularModeling and Chemometrics for Pharmacophore Identification in a Series of HMG-CoA Reductase Inhibitors.
Advanced Computer-Assisted Techniques in Drug Discovery by Hugo Kubinyi