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. Author manuscript; available in PMC: 2012 Sep 26.
Published in final edited form as: J Chem Inf Model. 2011 Jun 6;51(9):2047–2065. doi: 10.1021/ci1003009

Table 1.

Comparison of predicted and experimental ΔGbind for different scoring functions optimized to the LPDB259 dataset.

Scoring Function AUE (kcal/mol) R2
LIE (GBMV) 2.86 0.32
S1 2.26 0.29
S2 2.02 0.44
S2h 2.17 0.35
S3 4.16 0.25
S3w 3.64 0.27