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. Author manuscript; available in PMC: 2009 Sep 30.
Published in final edited form as: J Comput Aided Mol Des. 2007 Mar 6;21(1-3):97–112. doi: 10.1007/s10822-007-9102-6

Table 4.

Ten best kNN QSAR models that were used for database mining.

Models Test Sets Training Sets Number of
Descriptors		 q2 R2
1 8 44 15 0.52 0.75
2 11 41 20 0.53 0.8
3 12 40 10 0.72 0.71
4 12 40 15 0.72 0.72
5 14 38 10 0.56 0.77
6 14 38 20 0.51 0.81
7 14 38 15 0.58 0.81
8 14 38 15 0.54 0.79
9 18 34 20 0.59 0.81
10 20 32 15 0.55 0.73