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Table 1 Comparisons our method with Guo’ method

From: An integrated approach with new strategies for QSAR models and lead optimization

 

Our method

Guo et al.

Docking Tool

GEMDOCK

GOLD

Features

Atom/residue features

Residue features

q 2a

0.82 (mean)

0.72

r 2 b

0.723 (mean)

0.63

  1. a,bThe q 2 and r 2 values are the means of 30 independent QSAR models