Dimension Related Distance and Its Application in QSAR/QSPR Model Error Estimation. Xu, Y. & Gao, H. QSAR.~Comb.~Sci., 22:422--429, 2003.
doi  abstract   bibtex   
In this paper, the concept of dimension related distance (DRD) is introduced to measure the position of a test compound in the descriptor space of training set compounds in a QSAR/QSPR model. DRD can be used to perform similarity comparison between one compound and a group of compounds. In a QSAR/QSPR model, we find that prediction error is related to the similarity between a test compound and the model training set compounds. DRD seems able to capture this similarity and make it possible to estimate prediction error range of a test compound from calculated DRD.
@article{Xu:2003ab,
	Abstract = {In this paper, the concept of dimension related distance (DRD) is introduced to measure the position of a test compound in the descriptor space of training set compounds in a QSAR/QSPR model. DRD can be used to perform similarity comparison between one compound and a group of compounds. In a QSAR/QSPR model, we find that prediction error is related to the similarity between a test compound and the model training set compounds. DRD seems able to capture this similarity and make it possible to estimate prediction error range of a test compound from calculated DRD.},
	Annote = {distance to neighborhood measure, with different values of k},
	Author = {Xu, Y.J. and Gao, H.},
	Date-Added = {2008-05-08 10:59:34 -0400},
	Date-Modified = {2008-05-08 11:06:00 -0400},
	Doi = {10.1002/qsar.200390032},
	Journal = {QSAR.~Comb.~Sci.},
	Keywords = {domain applicability; qsar; error estimation; similarity; neighborhood; distance},
	Pages = {422--429},
	Timescited = {0},
	Title = {Dimension Related Distance and Its Application in {QSAR}/{QSPR} Model Error Estimation},
	Volume = {22},
	Year = {2003},
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