Chemical space of the ligands of 6 target classes. (a) Plotted are molecular weight vs logP for ligands of 6 target classes. Colored rings outline the ligand densities at any given point in projected chemical space, where densities halve for each ring traversing the scale from red to blue. (b) Projection of the values of the first principal component calculated for ligands of the 6 selected target classes. Distributions are distinct for each target class (p = 2.2*10-16 for all combinations, with the exception of the comparison between the p450 and SNF domain classes, where p = 1.2*10-13; all p-Values were calculated using Bonferroni correction for multiple testing). RVP - retroviral aspartyl protease; Pkinase - protein kinase; Pkinase_Tyr - tyrosine kinase; p450 cytochrome - p450; SNF - sodium neurotransmitter symporter, Trypsin - serine protease trypsin.
Kruger et al. BMC Bioinformatics 2012 13(Suppl 17):S11 doi:10.1186/1471-2105-13-S17-S11