Quantitative Approaches to Structure-Activity Relationships

INTRODUCTION TO QSAR D. Time-series behavior and C. Library design, compound 

Never trust anything that can think for itself if you can t see where it keeps its brain. 

CHAPTER 23 Quantitative Approaches to Structure-Activity Relationships 

The use of various methods and required prediction precision depends on the stage in the discovery process. In the early stages of drug discovery, unsupervised molecular similarity methods are useful for compound selection and simple, rapid filters are useful for library design and lead profiUng. Supervised QSAR methods are widely appUed during LO to assist the medicinal chemist in optimizing potency, ADME 

FIGURE 23.1 Structure-activity and structure-property relationships using data modeling techniques may provide the basis for understanding and prediction of biological activity and physicochemical features. 

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Van de Waterbeemd, H., Rose, S. Quantitative approaches to structure-activity relationships. In The Practice of Medical Chemistry, 2nd edn.,... 

Quantitative Approaches to Structure-Activity Relationships 359 Table 22.1 Characteristics of the supervised QSAR methods described in Section IV... 

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