Target-Related Data

Although many of these factors appear inherently qualitative in nature, there are intense elforts underway to codify these types of information within an integrated framework and to apply quantitative approaches to the analysis and 

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A growing list of predictive QSAR models derived from BioPrint data e.g. solubility, log D (pH = 7.4, pH = 6.5), Cyp2D6 inhibition, permeability (A B, B A, passive), and more than 30 target-related models. 

It is an exdting sdentific challenge to develop predictive methods that capture off-target-related adverse drug reactions reliably with a comparatively small number of compounds and at a reduced number of targets to be screened. The perfect scenario of a full data matrix as a starting point was outlined in the first part of this chapter. 

Use RNAi, transgenic mice to identify target-related toxicity Rank order based on therapeutic index of well-characterized in vitro test Rank order based on therapeutic index of better-characterized in vitro test Check therapeutic index based on plasma concentration prediction Develop plausible hypothesis that fits existing data Develop plausible hypothesis that fits existing data... 

Primary HTS data are captured in PubChem [9], which has author-defined labels for active and inactive chemical probes. However, most of the other databases listed above do not capture biological endpoints in a simple searchable manner There are no fields that one can query in a quantitative manner to identify what is the target-related activity of a particular compound, or what other measured properties it has. Such information is important if... 

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