Advanced Computer-Assisted Techniques in Drug Discovery by Hugo Kubinyi

By Hugo Kubinyi

Using strong desktops has revolutionized molecular layout and drug discovery. completely researched and well-structured, this finished instruction manual covers powerful and effective recommendations in 3D-QSAR and complex statistical research. The emphasis is on exhibiting clients how one can practice those tools and stay away from expensive and time-consuming methodical mistakes. themes lined contain * mixture of statistical equipment and molecular modeling instruments * rational use of databases * complicated statistical ideas * neural networks and specialist structures in molecular layout This ebook addresses the practitioner in and learn, in addition to the amateur wishing to develop into accustomed to glossy instruments in medicinal chemistry.

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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. 9). The b Figure9. Molecular Electrostatic Potential maps in the lipophilic plane for compounds 1 (a), (3) (b), 4 (c), and 9 (d). Solid and dashed lines correspond to positive and negative values, respectively. Isocontour levels every 2 kcal mol-'. (Reprinted with permission from Ref.

Cluster analysis two sets of values for the interatomic distances were selected, which defined two possible pharmacophore models for the group of compounds examined. Fig. 4 shows the superimposed conformations of compounds 5 and 6 present in the two clusters A and B with respect to compound 8. The study of amnesia-reversal compounds provides an illustrative example of applying certain aspects of the method relating to the search for the geometric pharmacophore: in this class of compounds, a geometric model appears to suffice in rationalizing the observed activities.

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. , Esbensen, K. , Chemometrics and Znt. Lab.

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