By Han van de Waterbeemd, Raimund Mannhold, Povl Krogsgaard-Larsen, Hendrik Timmerman
Using robust desktops has revolutionized molecular layout and drug discovery. completely researched and well-structured, this accomplished guide covers powerful and effective options in 3D-QSAR and complicated statistical research. The emphasis is on exhibiting clients tips on how to follow those equipment and steer clear of expensive and time-consuming methodical mistakes. subject matters lined contain * mix of statistical tools and molecular modeling instruments * rational use of databases * complicated statistical concepts * neural networks and professional structures in molecular layout This e-book addresses the practitioner in and study, in addition to the amateur wishing to develop into accustomed to sleek instruments in medicinal chemistry.
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Additional info for Advanced Computer-Assisted Techniques in Drug Discovery (Methods and Principles in Medicinal Chemistry, Vol 3)
The conformational analysis of compounds 1-10 was performed by the AM1 method, where the reliability in predicting the conformational features of compound 1 had been tested by comparing the results with the available experimental evidence: the X-ray structure  and the structural information provided by IR spectroscopy 1481. 1 Chemometrics and Molecular Modeling 29 R= 9"CH3 10 0 Figure 10. Chemical structure of the considered 5-HT3 receptor antagonists (Reprinted with permission from Ref. 41, copyright 1993, Elsevier).
Syst. A. , ZEEE Trans. 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.
Antagonists to the A11 receptor have been shown to be effective in treating human hypertension. 22 D. Pitea et al. Figure 4. Fitting of the six atoms of pharmacophore of minimum energy conformations of compound 5 (green) and 6 (blue) with regard to 8 (red): (a) cluster A results; (b) cluster B results. (Reprinted with permission from Ref. 35, copyright 1990, VCH). 7) 12 (100) 13 (> 5) 14 (24) I5 ( > 5 ) Figure 5. Structure and binding affinity (ZCs0,p ~ of ) the investigated non-peptide A11 receptor antagonists.
Advanced Computer-Assisted Techniques in Drug Discovery (Methods and Principles in Medicinal Chemistry, Vol 3) by Han van de Waterbeemd, Raimund Mannhold, Povl Krogsgaard-Larsen, Hendrik Timmerman