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. 2017 May 18;11:1535–1557. doi: 10.2147/DDDT.S136150

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© 2017 Meirson et al. This work is published and licensed by Dove Medical Press Limited

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Index scores of top 1,000 compounds docked to Pyk2.

Notes: (A) Scatter plots of the calculated index score of the top 1,000 compounds ranked by value. The calculated indices correspond to binding affinity (ΔG), MAB, BEI, SEI, LLE, and plot of SEI score as a function of BEI score (BvS). Data points are plotted in blue, and the top 10 filtered compounds are displayed by red circles. (B) Pie charts demonstrating the distribution of the top compounds to the PDB target with the highest scores for the six indices.

Abbreviations: Pyk2, proline-rich tyrosine kinase 2; MAB, mean accumulated binding; BEI, binding efficiency index; SEI, surface-binding efficiency index; LLE, lipophilic ligand efficiency; BvS, BEI versus SEI.

Index scores of top 1,000 compounds docked to Pyk2.

Notes: (A) Scatter plots of the calculated index score of the top 1,000 compounds ranked by value. The calculated indices correspond to binding affinity (ΔG), MAB, BEI, SEI, LLE, and plot of SEI score as a function of BEI score (BvS). Data points are plotted in blue, and the top 10 filtered compounds are displayed by red circles. (B) Pie charts demonstrating the distribution of the top compounds to the PDB target with the highest scores for the six indices.

Abbreviations: Pyk2, proline-rich tyrosine kinase 2; MAB, mean accumulated binding; BEI, binding efficiency index; SEI, surface-binding efficiency index; LLE, lipophilic ligand efficiency; BvS, BEI versus SEI.