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. Author manuscript; available in PMC: 2009 Jun 26.
Published in final edited form as: J Comput Chem. 2008 Jun;29(8):1316–1331. doi: 10.1002/jcc.20893

Figure 1.

Figure 1

Correlation between CC (correlation coefficient between experimental pKd or pKi and predicted binding score) and CCMW (correlation coefficient between the logarithm of ligand molecular weight and experimental pKd or pKi). The binding scores of the native X-ray complex structures in CDS datasets were calculated with FlexX, X-Score and AutoDock. Binding scores by BLLEP and corresponding experimental pKd's or pKi's were obtained from the Protein Ligand Database. CDS1 was omitted from FlexX results since it was a significant outlier. The correlation coefficient between CC and CCMW was 0.93, 0.95, 0.85 and 0.97 for FlexX, X-Score, AutoDock and BLEEP, respectively.