Superposed pharmacophore models.

<p>Superposition of three pharmacophore models Hypo A, Hypo B and Hypo C, denoted in red, blue and green, respectively.</p

Sample distribution in the chemical space.

<p>Molecular distribution for those samples in the training set (filled circle), the test set (open triangle) and the outlier set (gray square) in the chemical space spanned by three principal components.</p

Superposed murine P-gp proteins.

<p>The superposition of three murine P-gp proteins, whose PDB codes are 3G5U, 3G60 and 3G61 and color-coded by gray, green and maroon, respectively.</p

Superposition of pharmacophore models and 89.

<p>Pharmacophore models (A) Hypo A, (B) Hypo B and (C) Hypo C fitted to <b>89</b> and (E) overlay of these three models, which are color-coded by red, blue and green, respectively. The chemical features are described in <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0033829#pone-0033829-g002" target="_blank">Figure 2</a>.</p

Observed <i>vs.</i> predicted pEC₅₀ values in the test set.

<p>Observed pEC₅₀<i>vs.</i> the pEC₅₀ predicted by Hypo A, Hypo B, Hypo C and SVM model for those molecules in the test set. The solid line, dashed lines and dotted lines correspond to the SVM regression of the data, 95% confidence interval for the SVM regression and 95% confidence interval for the prediction, respectively.</p

Agreement comparison with respect to data with good and poor sleep efficiency.

Agreement comparison with respect to data with good and poor sleep efficiency.</p

Validation verification based on prediction performance of those molecules in the training set, test set and outlier set.

†<p>Not applicable.</p

Superposition of pharmacophore models and 13.

<p>Pharmacophore models (A) Hypo A, (B) Hypo B and (C) Hypo C fitted to <b>13</b>. The chemical features are described in <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0033829#pone-0033829-g002" target="_blank">Figure 2</a>.</p

Pharmacophore models in the ensemble.

<p>Generated pharmacophore models (A) Hypo A, (B) Hypo B and (C) Hypo C, in which hydrophobic, hydrogen-bond acceptor and hydrogen-bond donor features are represented by light blue blobs, magenta blobs and arrows, and green blobs and arrows, respectively. The interfeature distances and angles among features, depicted in white, are measured in Ångstroms and degrees, respectively.</p