Optimization drug design

Decision trees for optimal drug design strategies have been proposed by Topliss [64] and by Purcell et al. [65]. 

M. Randic, B. Jerman-Blazic, S. C. Grossman, and D. H. Rouvray, A rational approach to the optimal drug design. Math. Modelling 8 (1986) 571-582. 

Nowadays a broad range of methods is available in the field of chemoinfor-matics. These methods will have a growing impact on drug design. In particular, the discovery of new lead structures and their optimization will profit by virtual saeening [17, 66, 100-103]. The huge amounts of data produced by HTS and combinatorial chemistry enforce the use of database and data mining techniques. 

The previous sections have described methods to obtain 2-pyridone scaffolds. Both in the construction of new materials and especially in drug design and development, there is a desire to be able to derivatize and optimize the lead structures. In the following sections, some recent developments using MAOS to effectively substitute and derivatize 2-pyridone heterocycles are described. The reaction types described range from electrophilic-, and nucleophilic reactions to transition metal-catalyzed transformations (Fig. 7). To get an overview of how these systems behave, their characteristics imder conventional heating is first described in brevity. 

Kubinyi, H. Hydrogen bonding, the last mystery in drug design In Pharmacokinetic Optimization in Drug Research, Testa, B., Van de Waterbeemd, H., Folkers, G., Guy, R. (eds.), Wiley-VCH, Weinheim and VHCA, Zurich, 2001, pp. 513-524. 

An approach that integrated structure-based drug design with physicochemical properties-based approaches to optimizing drug candidate... 

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