. Author manuscript; available in PMC: 2011 Oct 25.

Published in final edited form as: J Chem Inf Model. 2010 Oct 25;50(10):1759–1771. doi: 10.1021/ci100200u

Table 4.

Performance of linear discriminant analysis models by recursive elimination of descriptors.

Top Descriptors	Full Model	LOO-CV	Delta
12	53/70 (0.75714)	36/70 (0.51429)	0.24286
11	52/70 (0.74286)	36/70 (0.51429)	0.22857
10	50/70 (0.71429)	35/70 (0.5)	0.21429
9	50/70 (0.71429)	38/70 (0.54286)	0.17143
8^a	49/70 (0.7)	39/70 (0.55714)	0.14286
7	48/70 (0.6851)	39/70 (0.55714)	0.12857
6	46/70 (0.65714)	34/70 (0.48571)	0.17143
5	44/70 (0.62857)	33/70 (0.47143)	0.15714
4	45/70 (0.64286)	36/70 (0.51429)	0.12857
3	43/70 (0.61429)	37/70 (0.52857)	0.085714
2	34/70 (0.48571)	31/70 (0.44286)	0.042857

The model utilizing the top eight descriptors is considered to be the optimal model with its overall performance and predictability performance relative to the other 10 models.