By Han van de Waterbeemd, Raimund Mannhold, Povl Krogsgaard-Larsen, Hendrik Timmerman
Using robust pcs has revolutionized molecular layout and drug discovery. completely researched and well-structured, this accomplished guide covers powerful and effective thoughts in 3D-QSAR and complicated statistical research. The emphasis is on exhibiting clients how one can follow those tools and keep away from high priced and time-consuming methodical mistakes. themes lined comprise * mixture of statistical equipment and molecular modeling instruments * rational use of databases * complex statistical ideas * neural networks and specialist platforms in molecular layout This publication addresses the practitioner in and examine, in addition to the amateur wishing to turn into conversant in 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)
The aim of this study was to ascertain whether additional descriptors relating to conformational and electronic properties could explain the different degrees of activity of these molecules. 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.
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. Labeled atoms are considered in the pharmacophore definition. (Reprinted with permission from Ref. 37, copyright 1993, ESCOM).
26 f). Pitea et al. ~Q~ Y OH I Liwphilic fragment I x -M L‘ Bulky g o u p Figure% a) Main structural features connected with the activity of HMG-CoA inhibitors and atoms included in the pharmacophore. b) Interatomic distances considered as conformational descriptors. (Reprinted with permission from Ref. 40, copyright 1992, ESCOM). The knowledge to date of the properties in this class of compounds prompted us to select atoms A, M and X, L and Y (Fig. e. of the main structural features relating to the activity.
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