Advanced Computer-Assisted Techniques in Drug Discovery by Han van de Waterbeemd, Raimund Mannhold, Povl

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

Using strong pcs has revolutionized molecular layout and drug discovery. completely researched and well-structured, this complete guide covers powerful and effective concepts in 3D-QSAR and complex statistical research. The emphasis is on exhibiting clients the right way to observe those tools and keep away from expensive and time-consuming methodical error. subject matters coated contain * mix of statistical tools and molecular modeling instruments * rational use of databases * complicated statistical concepts * neural networks and specialist platforms in molecular layout This booklet addresses the practitioner in and study, in addition to the amateur wishing to develop into conversant in smooth instruments in medicinal chemistry.

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Advanced Computer-Assisted Techniques in Drug Discovery

Using strong pcs has revolutionized molecular layout and drug discovery. completely researched and well-structured, this accomplished instruction manual covers powerful and effective innovations in 3D-QSAR and complicated statistical research. The emphasis is on displaying clients easy methods to observe those tools and steer clear of high priced and time-consuming methodical mistakes.

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Annu. Rep. Med. Chem. E. , 1 A m . Chem. , Valigia, R. , Quant. Struct. Act. Relat. , Leyda, L. , Int. J. Quant. Chem. 17, 1185-1189 (1980) [6] Hodgkin, E. E. and Richards, W. , Znt. J. Quant. , Quant. Biol. Symp. , Jose, J. , J. -Aided Mol. Des. 5, 371 -380 (1991) [8] Leach, A. , A Survey of Methods for Searching the Conformational Space of Small and MediumSizedMolecules. In. Reviews in Computational Chemistry, Vol. 2, VCH Publishers, New York, 1991, p 1-55 [9] Lipton, M. , Comput. Chem. 9, 343-355 (1988) [ 101 MACROMODEL: Still, W.

874 . 99MEP(d) Models with only one variable have been obtained by the least squares method. and 2 (Table 5), makes it possible to rationalize the global model on the basis of the characteristics of the two sets. The best models for Set 1 take into account the MEP features in both the lateral regions, as summarized by y' and 6' and high affinity values are related to negative MEP values at both these points. The best models for Set 2 are given solely by the 6 or y variable: binding affinity increases as the MEP value in 6 increases (or as the MEP value in y decreases).

Valigia, R. , Quant. Struct. Act. Relat. , Leyda, L. , Int. J. Quant. Chem. 17, 1185-1189 (1980) [6] Hodgkin, E. E. and Richards, W. , Znt. J. Quant. , Quant. Biol. Symp. , Jose, J. , J. -Aided Mol. Des. 5, 371 -380 (1991) [8] Leach, A. , A Survey of Methods for Searching the Conformational Space of Small and MediumSizedMolecules. In. Reviews in Computational Chemistry, Vol. 2, VCH Publishers, New York, 1991, p 1-55 [9] Lipton, M. , Comput. Chem. 9, 343-355 (1988) [ 101 MACROMODEL: Still, W. , Columbia University, N.

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