By Hugo Kubinyi
Using strong desktops has revolutionized molecular layout and drug discovery. completely researched and well-structured, this finished guide covers powerful and effective options in 3D-QSAR and complicated statistical research. The emphasis is on displaying clients the way to observe those tools and steer clear of expensive and time-consuming methodical blunders. themes coated comprise * blend of statistical equipment and molecular modeling instruments * rational use of databases * complicated statistical concepts * neural networks and specialist platforms in molecular layout This e-book addresses the practitioner in and study, in addition to the amateur wishing to turn into familiar with glossy instruments in medicinal chemistry.
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Figure 2. (a) Labels of the nine variable distances (dashed lines) of the pharmacophore; solid lines show the six distances constrained by bond lengths or angles. (b) Selected interatomic distances as conformational descriptors. (Reprinted with permission from Ref. 35, copyright 1990, VCH). strained by bond lengths or bond angles. Thus, in the first instance, nine interatomic distances (Dl -D9) were thought to be necessary to completely describe our system. These nine distances were evaluated for all the conformational minima; the correlation matrix of their autoscaled values was subjected to PCA.
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.
Pharmacol. Left. , Salimbeni, A. , J. -Aided. Mol. Des. , Todeschini, R. , MolecularModeling and Chemometrics for Pharmacophore Identification in a Series of HMG-CoA Reductase Inhibitors. In: QSAR: Rational Approaches to fhe Design of Bioactive Compounds. Silipo, C. ) Elsevier Science Publishers B. , Moro, G. , J. Chim. Phys. , Todeschini, R. , J. -Aided Mol. Des. , Schiavi, G. B. , J. Mol. Struct. , Lasagni, M. , J. Mol. Struct. , J. Mol. Struct. , Miller, R. C. , J. Med. Chem. 33, 1594- 1600 (1990)  Swain, C.
Advanced Computer-Assisted Techniques in Drug Discovery by Hugo Kubinyi