. Author manuscript; available in PMC: 2011 Oct 26.

Published in final edited form as: ACS Nano. 2010 Oct 26;4(10):5703–5712. doi: 10.1021/nn1013484

Table 3.

Case Study 2 – QNAR modeling of PaCa2 cell uptake for 109 MNPs with different surface attachment.

Fold	Modeling Set	External Set	# models	No Applicability Domain		With Applicability Domain
Fold	Modeling Set	External Set	# models	R²_abs	MAE	R²_abs	MAE	Coverage (%)
1	87	22	371	0.65	0.18	0.67	0.18	86
2	87	22	282	0.67	0.14	0.73	0.13	91
3	87	22	266	0.72	0.22	0.75	0.21	82
4	87	22	183	0.75	0.19	0.90	0.14	64
5	88	21	145	0.80	0.16	0.78	0.17	76
Cumulative external sets (109 MNPs)				0.72	0.18	0.77	0.17	80