2D structures of the three compounds with log <i>P</i> values >14, included in AfroDb.

<p>2D structures of the three compounds with log <i>P</i> values >14, included in AfroDb.</p

2D structures of selected promising compounds derived from the African flora and included in AfroDb.

<p>2D structures of selected promising compounds derived from the African flora and included in AfroDb.</p

Distibution curves for some computed ADME parameters.

<p>(A) logB/B, (B) log<i>K</i>_HSA, (C) logHERG. For subfigure B, the <i>x</i>-axis label is the lower limit of binned data, e.g. −2 is equivalent to −2 to −1. The colour codes are according to <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0078085#pone-0078085-g005" target="_blank">Figure 5</a>.</p

Pairwise comparison of mutual relationships between molecular descriptors.

<p>(A) The distribution of the calculated log <i>P</i> versus MW, (B) HBA against MW, (C) HBD against MW and (D) NRB versus MW. LCR represents the Lipinski compliant regions.</p

Sources and biological activities of metabolites with calculated log <i>P</i>>14 found in AfroDb.

<p>Sources and biological activities of metabolites with calculated log <i>P</i>>14 found in AfroDb.</p

Graph distribution of features that determine “drug-likeness”.

<p>(A, B) Histogram of Lipinski violations as a percentage of the AfroDb data set and molar weight distribution, respectively. (C, D, E, F) Distribution curves of the log <i>P</i>, HBA, HBD and NRB, respectively for the 1,008 compounds currently in AfroDb. For subfigure B, the <i>x</i>-axis label is the lower limit of binned data, e.g. 0 is equivalent to 0 to 100.</p

A principal component analysis (PCA) plot, showing the comparison of the chemical space defined by the NPs in AfroDb (green) and the chemical space represented by NPs in the ChemBridge Diversity (red) databases.

<p>A principal component analysis (PCA) plot, showing the comparison of the chemical space defined by the NPs in AfroDb (green) and the chemical space represented by NPs in the ChemBridge Diversity (red) databases.</p

Summary of average predicted pharmacokinetic property distributions of the total AfroDb library in comparison with the various subsets.

<p>Summary of average predicted pharmacokinetic property distributions of the total AfroDb library in comparison with the various subsets.</p

Comparison of property distribution for the two datasets by percentage distributions.

<p>(A) MW, (B) log <i>P</i>, (C) HBA and (D) HBD. DNP in red and AfroDb in blue. For subfigure B, the <i>x</i>-axis label is the lower limit of binned data, e.g. −2 is equivalent to −2 to −1.</p

Distribution curves for #stars within the AfroDb library, along with the standard “drug-like”, “lead-like” and “fragment-like” subsets.

<p>Blue = AfroDb library, red = “drug-like” subset, green = “lead-like” subset and violet = “fragment-like” subset.</p