Drug predictive models

Yoshida and Topliss compiled a dataset of 232 structurally diverse drugs (Table 16.4) and evaluated the possibility of constructing a predictive model for human oral bioavailability on categorical data [28]. The bioavailability data were classified into four categories ... 

Inhibition of the hERG ion channel is firmly associated with cardiovascular toxicity in humans, and several drugs with this liability have been withdrawn. A number of studies show that basicity, lipophilicity, and the presence of aromatic rings [76] contribute to hERG binding. The 3D models of the hERG channel [77] are potentially useful to understand more subtle structure-activity relationships. In common with receptor promiscuity, both phospholipidosis and hERG inhibition are predominantly issues with lipophilic, basic compounds, and with the predictive models available, both risks should be well controlled. 

Using a 70-drug set, Ghafourian et al., conducted a statistical analysis of computed chemical descriptors to predict human VD [36]. The descriptors found to provide a predictive model included logP, logDi, and Pmm (a measure of dipole moment), in a linear regression ... 

Andersson M. Ringberg A. Gustafsson C. Multivariate methods in tablet formulation suitable for early drug development Predictive models from a screening design of several linked responses. Chemometrics and Intelligent Laboratory Systems, 2007, 87 (1), 151-156. 

McGrath P, Li CQ (2008) Zebrafish a predictive model for assessing drug-induced toxicity. Drug Discov Today 13 394-401... 

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