Download Advanced Computer-Assisted Techniques in Drug Discovery by Han van de Waterbeemd, Raimund Mannhold, Povl PDF

By Han van de Waterbeemd, Raimund Mannhold, Povl Krogsgaard-Larsen, Hendrik Timmerman

Using strong desktops has revolutionized molecular layout and drug discovery. completely researched and well-structured, this entire instruction manual covers powerful and effective innovations in 3D-QSAR and complex statistical research. The emphasis is on displaying clients the way to follow those equipment and stay away from expensive and time-consuming methodical blunders. subject matters lined contain * mixture of statistical tools and molecular modeling instruments * rational use of databases * complex statistical concepts * neural networks and specialist platforms in molecular layout This booklet addresses the practitioner in and learn, in addition to the beginner wishing to develop into accustomed to smooth instruments in medicinal chemistry.

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

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4~ PRESS and PRESS is the Predicted REsidual Sum of Squares. I 6 i s pKd calc. / / Ib /‘ /’ 6 i s 9 pIO5o calc. Figure 11. Calculated vs experimental values of pKd and pZD,, obtained with models Ia and Ib. (Reprinted with permission from Ref. 41, copyright 1993, Elsevier). 32 D. Pitea et al. Thus, the relationship between the naPp and the activities quantitatively supports the hypothesis that the two acyl groups must be anti-periplanar. On the other hand, the relationship between the MEP minima values and the activities suggests that the presence of electron-rich aromatic fragments enhances the activity.

The study of PCDD activity is an example where the geometric pharmacophore is unequivocally defined owing to poor conformational flexibility. Therefore, electronic property distributions must be considered. We focussed our attention on the first recognition step of the PCDD-Ah receptor interaction, seeking patterns in the MEP of PCDDs which could be related to their binding affinities. A series of 14 PCDD isomers, which showed a significant range of binding affinity values, were analyzed and their molecular structures and experimental EC50values are reported in Fig.

J. Mol. Struct. , Lasagni, M. , J. Mol. Struct. , J. Mol. Struct. , Miller, R. C. , J. Med. Chem. 33, 1594- 1600 (1990) [45] Swain, C. , Seward, E. , Stevenson, G I . , Watling, K. , J. Med. Chem. 35, 1019- 1031 (1992) [46] Youssefyeh, R. , Campbell, H. , Airey, J. , Fitzpatrick, L. E. , J. Med. Chem. , Evrard, G. , Eur. J. Med. , Giraldo, E. , J. Med. Chem. 33, 2101-2108 (1990) 1491 Cartier, A. and Rivail, J. , Chemometrics and Intell. Lab. Pitea et al. E. , Theor. Chim. , Lasagni, M. , J. Chim.

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