Drug multiobjective optimization

Yamashita, F., Hara, H., Ito, T., Hashida, M. Novel hierarchical classification and visualization method for multiobjective optimization of drug properties application to structure-activity relationship analysis of cytochrome P450 metabolism. J. Chem. Inf. Model. 2008, 48, 364-9. 

Figure 1.1 Schematic of multiobjective optimization in a drug discovery project optimizing potency and pharmacokinetic properties over time. Initially, the emphasis is on potency in this schematic and significant improvement was made in this respect. As time progresses and additional characterization of...

Application of Multiobjective Optimization in the Design of Chiral Drug Separators based on SMB Technology... 

The DEI discussed above is an example of a measure that tries to reflect multiple properties in a single parameter. Various calculational frameworks have been proposed to address the key problem of multiobjective optimization in drug design. The advantage of such frameworks is that they can be much more... 

Ekins, S., Honeycutt, J.D., and Metz, J.T. (2010) Evolving molecules using multiobjective optimization applying to KDNSin ox. Drug Discovery Today, 15, 451-460. 

Multiobjective/multicriteria optimization and decision support in drug discovery, in Comprehensive Medicinal Chemistry II, Volume 4 (eds-in-chief J.B. Taylor and D.J. Triggle) (ed J.S. Mason), Elsevier, Oxford, Chapter 30, pp 767-72. 

A recent trend in library design is to optimize libraries over a number of properties simultaneously for example, whether a library is designed to be diverse, focused or some combination of the two, it is desirable that the library is cheap to synthesis and that the compounds contained within the library have drug-like physicochemical properties. Most approaches to multiobjective library design combine the different properties via a weighted-sum fitness function. For example, in the SELECT program the fitness function can have the following form ... 

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