Selectivity scores of 33 kinase inhibitors against 139 kinases.

<p>A comparison was conducted using the screening approach proposed in this study (blue bars; PDB IDs from <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0083922#pone.0083922.s009" target="_blank">Table S5</a>) and bioassay results <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0083922#pone.0083922-Karaman1" target="_blank">[30]</a> (red bars). The calculation of a predicted selectivity score is “S = number of kinases docked with score p<i>K</i>d >5.52/total number of kinases tested”, whereas the experimental selectivity scores is “S = number of kinases found to bind with <i>K</i>d <3 µM/number of kinases tested”. A compound with a lower selectivity score indicates that it actively interacts with a small number of target proteins, implying a lower potential for off-target effects. Trendlines are the 2^nd order polynomial regression functions. In most cases, screening accurately predicted the actual calculated binding constants; however, in some cases, screening predicted significantly higher binding constants than experimental data revealed, while no significant underestimates were observed.