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 entire guide covers powerful and effective ideas in 3D-QSAR and complex statistical research. The emphasis is on displaying clients tips on how to practice those equipment and keep away from expensive and time-consuming methodical blunders. issues coated comprise * mix of statistical tools and molecular modeling instruments * rational use of databases * complicated statistical thoughts * neural networks and professional platforms in molecular layout This e-book addresses the practitioner in and study, in addition to the amateur wishing to turn into familiar with sleek instruments in medicinal chemistry.

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Extra resources for Advanced Computer-Assisted Techniques in Drug Discovery (Methods and Principles in Medicinal Chemistry, Vol 3)

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Stewart, J. J. , Topiol, S. M. and Besler, B. , QCPE Bull. 10, 589 (1990) [28] Dewar, M. J. , Zoebish, E. F. and Stewart, J. , J. A m . Chem. Soc. 107, 3902-3909 (1 985) [29] Dewar, M. J. S. , 1 Am. Chem. Soc. , St. Louis, MO, USA [31] Burket, U. and Allinger, N. , Molecular Mechanics. American Chemical Society, Washington, 1982 [32] 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.

Boggia, R. , J. , Esbensen, K. , J. E. , J. Chemometrics 1, 19-31 (1987) [26] GAUSSIAN 90, Revision H: Frisch, M. , Defrees, D. , Fox, D. , Kahn, L. , Stewart, J. J. , Topiol, S. M. and Besler, B. , QCPE Bull. 10, 589 (1990) [28] Dewar, M. J. , Zoebish, E. F. and Stewart, J. , J. A m . Chem. Soc. 107, 3902-3909 (1 985) [29] Dewar, M. J. S. , 1 Am. Chem. Soc. , St. Louis, MO, USA [31] Burket, U. and Allinger, N. , Molecular Mechanics. American Chemical Society, Washington, 1982 [32] Weiner, S.

50 1 - pound 3 is not present in this cluster, while the poorly active 8 and the inactive 9 are in this cluster. Thus, it seems that, in this case, geometric similarity is an insufficient criterion to rationalize the biological behavior of these compounds, and other properties have to be included in the model for a more appropriate description of the recognition process. For these reasons the MEP distributions of the lowest energy conformation for each compound present in the active cluster were calculated from the MNDO semi-empirical wave function in the plane of the lipophilic fragments (Fig.

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