{"_id":"RFWWuSnM3GwjaDREn","bibbaseid":"xu-gao-dimensionrelateddistanceanditsapplicationinqsarqsprmodelerrorestimation-2003","downloads":0,"creationDate":"2016-02-18T13:03:32.844Z","title":"Dimension Related Distance and Its Application in QSAR/QSPR Model Error Estimation","author_short":["Xu, Y.","Gao, H."],"year":2003,"bibtype":"article","biburl":"https://dl.dropboxusercontent.com/u/26998770/main.bib","bibdata":{"bibtype":"article","type":"article","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":[{"propositions":[],"lastnames":["Xu"],"firstnames":["Y.J."],"suffixes":[]},{"propositions":[],"lastnames":["Gao"],"firstnames":["H."],"suffixes":[]}],"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","bdsk-file-1":"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","bibtex":"@article{Xu:2003ab,\n\tAbstract = {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.},\n\tAnnote = {distance to neighborhood measure, with different values of k},\n\tAuthor = {Xu, Y.J. and Gao, H.},\n\tDate-Added = {2008-05-08 10:59:34 -0400},\n\tDate-Modified = {2008-05-08 11:06:00 -0400},\n\tDoi = {10.1002/qsar.200390032},\n\tJournal = {QSAR.~Comb.~Sci.},\n\tKeywords = {domain applicability; qsar; error estimation; similarity; neighborhood; distance},\n\tPages = {422--429},\n\tTimescited = {0},\n\tTitle = {Dimension Related Distance and Its Application in {QSAR}/{QSPR} Model Error Estimation},\n\tVolume = {22},\n\tYear = {2003},\n\tBdsk-File-1 = {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}}\n\n","author_short":["Xu, Y.","Gao, H."],"key":"Xu:2003ab","id":"Xu:2003ab","bibbaseid":"xu-gao-dimensionrelateddistanceanditsapplicationinqsarqsprmodelerrorestimation-2003","role":"author","urls":{},"keyword":["domain applicability; qsar; error estimation; similarity; neighborhood; distance"],"downloads":0},"search_terms":["dimension","related","distance","application","qsar","qspr","model","error","estimation","xu","gao"],"keywords":["domain applicability; qsar; error estimation; similarity; neighborhood; distance"],"authorIDs":[],"dataSources":["c5japf9eAQRaeMS4h"]}