{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T19:14:39Z","timestamp":1760296479865,"version":"3.30.1"},"reference-count":65,"publisher":"American Chemical Society (ACS)","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[2000,3,1]]},"DOI":"10.1021\/ci990082e","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T05:58:18Z","timestamp":1027663098000},"page":"452-459","source":"Crossref","is-referenced-by-count":23,"title":["Nonparametric Regression Applied to Quantitative Structure\u2212Activity Relationships"],"prefix":"10.1021","volume":"40","author":[{"given":"Pere","family":"Constans","sequence":"first","affiliation":[{"name":"Department of Molecular Biology, TPC-6, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jonathan D.","family":"Hirst","sequence":"additional","affiliation":[{"name":"Department of Molecular Biology, TPC-6, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2000,3,9]]},"reference":[{"key":"ci990082eb00001\/ci990082eb00001_1","doi-asserted-by":"crossref","DOI":"10.1515\/9783112706992","volume-title":"Theoretical Drug Design Methods","author":"Franke R.","year":"1984"},{"key":"ci990082eb00002\/ci990082eb00002_1","first-page":"278","volume":"1","author":"Cramer R. D., III","year":"1993","journal-title":"Perspect. Drug. Discovery Des."},{"key":"ci990082eb00003\/ci990082eb00003_1","first-page":"33","volume":"1","author":"Hirst J. D","year":"1998","journal-title":"Curr. Opin. Drug Discovery Dev."},{"key":"ci990082eb00004\/ci990082eb00004_1","first-page":"467","volume":"2","author":"Kubinyi H","year":"1997","journal-title":"Drug Des. Today"},{"key":"ci990082eb00005\/ci990082eb00005_1","first-page":"546","volume":"2","author":"Kubinyi H","year":"1997","journal-title":"Drug Des. Today"},{"key":"ci990082eb00006\/ci990082eb00006_1","doi-asserted-by":"crossref","first-page":"2836","DOI":"10.1021\/jm00113a022","volume":"34","author":"Andrea T. A.","year":"1991","journal-title":"J. Med. Chem."},{"key":"ci990082eb00007\/ci990082eb00007_1","doi-asserted-by":"crossref","first-page":"908","DOI":"10.1021\/jm00165a005","volume":"33","author":"Aoyama T.","year":"1990","journal-title":"J. Med. Chem."},{"key":"ci990082eb00008\/ci990082eb00008_1","doi-asserted-by":"crossref","first-page":"2590","DOI":"10.1021\/jm00171a038","volume":"33","author":"Aoyama T.","year":"1990","journal-title":"J. Med. Chem."},{"key":"ci990082eb00009\/ci990082eb00009_1","first-page":"3207","volume":"35","author":"So S.-S.","year":"1992","journal-title":"J. Med. Chem."},{"key":"ci990082eb00010\/ci990082eb00010_1","first-page":"432","volume":"8","author":"Hirst J. D.","year":"1994","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci990082eb00011\/ci990082eb00011_1","first-page":"420","volume":"8","author":"Hirst J. D.","year":"1994","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci990082eb00012\/ci990082eb00012_1","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1016\/0169-7439(94)00027-1","volume":"24","author":"Ajay","year":"1994","journal-title":"Chem. Intell. Lab. Syst."},{"key":"ci990082eb00013\/ci990082eb00013_1","doi-asserted-by":"crossref","first-page":"3571","DOI":"10.1021\/jm00075a011","volume":"36","author":"Ajay","year":"1993","journal-title":"J. Med. Chem."},{"key":"ci990082eb00014\/ci990082eb00014_1","doi-asserted-by":"crossref","first-page":"3767","DOI":"10.1021\/jm00048a012","volume":"37","author":"Manallack D. T.","year":"1994","journal-title":"J. Med. Chem."},{"key":"ci990082eb00015\/ci990082eb00015_1","doi-asserted-by":"crossref","first-page":"594","DOI":"10.1021\/ci980042v","volume":"38","author":"Duprat A. F.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci990082eb00016\/ci990082eb00016_1","doi-asserted-by":"crossref","first-page":"724","DOI":"10.1021\/jm00004a017","volume":"38","author":"Maddalena D. J.","year":"1995","journal-title":"J. Med. Chem."},{"key":"ci990082eb00017\/ci990082eb00017_1","doi-asserted-by":"crossref","first-page":"2526","DOI":"10.1021\/jm00042a005","volume":"37","author":"Tetko I. G.","year":"1994","journal-title":"J. Med. Chem."},{"key":"ci990082eb00018\/ci990082eb00018_1","doi-asserted-by":"crossref","first-page":"628","DOI":"10.1007\/BF00135318","volume":"5","author":"Bolis G.","year":"1991","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci990082eb00019\/ci990082eb00019_1","first-page":"11326","volume":"89","author":"King R. D.","year":"1992","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ci990082eb00020\/ci990082eb00020_1","first-page":"442","volume":"93","author":"King R. D.","year":"1996","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ci990082eb00021\/ci990082eb00021_1","first-page":"652","volume":"8","author":"Jain A. N.","year":"1994","journal-title":"J. Comput.-Aided Drug Des."},{"key":"ci990082eb00022\/ci990082eb00022_1","first-page":"3532","volume":"39","author":"Hirst J. D","year":"1996","journal-title":"J. Med. Chem."},{"key":"ci990082eb00023\/ci990082eb00023_1","doi-asserted-by":"crossref","first-page":"310","DOI":"10.1021\/ci960047x","volume":"37","author":"Hasegawa K.","year":"1997","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci990082eb00024\/ci990082eb00024_1","doi-asserted-by":"crossref","first-page":"262","DOI":"10.1016\/S0166-1280(97)00205-4","volume":"425","author":"Hasegawa K.","year":"1998","journal-title":"J. Mol. Struct. (THEOCHEM)"},{"key":"ci990082eb00025\/ci990082eb00025_1","first-page":"268","volume":"38","author":"Cho S. J.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci990082eb00026\/ci990082eb00026_1","first-page":"803","volume":"31","author":"Nguyen-Cong V.","year":"1996","journal-title":"Eur. J. Med. Chem."},{"key":"ci990082eb00027\/ci990082eb00027_1","first-page":"484","volume":"31","author":"Nguyen-Cong V.","year":"1996","journal-title":"Eur. J. Med. Chem."},{"key":"ci990082eb00028\/ci990082eb00028_1","first-page":"199","volume":"38","author":"Shi L. M.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci990082eb00029\/ci990082eb00029_1","doi-asserted-by":"crossref","unstructured":"Wand, M. P.; Jones, M. C.KernelSmoothing; Chapman & Hall:\u2009 New York, 1995.","DOI":"10.1007\/978-1-4899-4493-1"},{"volume-title":"Local Polynomial Modeling and Its Application-Theory and Methodologies","year":"1996","author":"Fan J.","key":"ci990082eb00030\/ci990082eb00030_1"},{"key":"ci990082eb00031\/ci990082eb00031_1","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4612-4026-6","volume-title":"Smoothing Methods in Statistics","author":"Simonoff J. S.","year":"1996"},{"key":"ci990082eb00032\/ci990082eb00032_1","first-page":"141","volume":"19","author":"Friedman J. H","year":"1991","journal-title":"Ann. Stat."},{"key":"ci990082eb00033\/ci990082eb00033_1","doi-asserted-by":"crossref","first-page":"845A","DOI":"10.1021\/ac00067a714","volume":"65","author":"Sekulic S.","year":"1993","journal-title":"Anal. Chem."},{"key":"ci990082eb00034\/ci990082eb00034_1","first-page":"190","volume":"10","author":"Nadaraya E. A","year":"1964","journal-title":"Theory. Probability Its Appl."},{"key":"ci990082eb00035\/ci990082eb00035_1","first-page":"372","volume":"26","author":"Watson G. S","year":"1964","journal-title":"Sankhya, Ser. A"},{"key":"ci990082eb00036\/ci990082eb00036_1","doi-asserted-by":"crossref","first-page":"1076","DOI":"10.1214\/aoms\/1177704472","volume":"33","author":"Parzen E","year":"1962","journal-title":"Ann. Math. Stat."},{"key":"ci990082eb00037\/ci990082eb00037_1","first-page":"1004","volume":"87","author":"Fan J","year":"1992","journal-title":"J. Am. Stat. Assoc."},{"key":"ci990082eb00038\/ci990082eb00038_1","doi-asserted-by":"crossref","first-page":"645","DOI":"10.1214\/aos\/1176343886","volume":"5","author":"Stone C. J","year":"1977","journal-title":"Ann. Stat."},{"key":"ci990082eb00039\/ci990082eb00039_1","doi-asserted-by":"crossref","first-page":"1360","DOI":"10.1214\/aos\/1176345206","volume":"8","author":"Stone C. J","year":"1980","journal-title":"Ann. Stat."},{"key":"ci990082eb00040\/ci990082eb00040_1","doi-asserted-by":"crossref","first-page":"1053","DOI":"10.1214\/aos\/1176345969","volume":"10","author":"Stone C. J","year":"1982","journal-title":"Ann. Stat."},{"key":"ci990082eb00041\/ci990082eb00041_1","doi-asserted-by":"crossref","first-page":"836","DOI":"10.1080\/01621459.1979.10481038","volume":"74","author":"Cleveland W. S","year":"1979","journal-title":"J. Am. Stat. Assoc."},{"key":"ci990082eb00042\/ci990082eb00042_1","doi-asserted-by":"crossref","first-page":"777","DOI":"10.1093\/biomet\/84.4.765","volume":"84","author":"Mammen E.","year":"1997","journal-title":"Biometrika"},{"key":"ci990082eb00043\/ci990082eb00043_1","doi-asserted-by":"crossref","DOI":"10.1515\/9781400874668","volume-title":"Adaptive Control Processes","author":"Bellman R. E.","year":"1961"},{"key":"ci990082eb00044\/ci990082eb00044_1","first-page":"1270","volume":"90","author":"Rupert D.","year":"1995","journal-title":"J. Am. Stat. Soc."},{"key":"ci990082eb00045\/ci990082eb00045_1","doi-asserted-by":"crossref","first-page":"293","DOI":"10.1111\/1467-9868.00125","volume":"60","author":"Hurvich C. M.","year":"1998","journal-title":"J. R. Stat. Soc., Ser. B"},{"key":"ci990082eb00046\/ci990082eb00046_1","unstructured":"Akaike, H.Informationtheoryandanextensionofthemaximumlikelihoodprinciple; Pterov, B. N., Csaki, F., Eds.; Akademia Kiado:\u2009 Budapest, 1973; pp 267\u2212281."},{"key":"ci990082eb00047\/ci990082eb00047_1","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/0167-9473(94)00031-D","volume":"20","author":"Hardle W.","year":"1995","journal-title":"Comput. Stat. Data Anal."},{"volume-title":"Generalized Additive Models","year":"1990","author":"Hastie T. J.","key":"ci990082eb00048\/ci990082eb00048_1"},{"key":"ci990082eb00049\/ci990082eb00049_1","first-page":"555","volume":"17","author":"Buja A.","year":"1989","journal-title":"Ann. Stat."},{"key":"ci990082eb00050\/ci990082eb00050_1","doi-asserted-by":"crossref","first-page":"705","DOI":"10.1214\/aos\/1176349548","volume":"13","author":"Stone C. J","year":"1985","journal-title":"Ann. Stat."},{"key":"ci990082eb00051\/ci990082eb00051_1","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1093\/biomet\/82.1.93","volume":"82","author":"Linton O. B.","year":"1995","journal-title":"Biometrika"},{"key":"ci990082eb00052\/ci990082eb00052_1","doi-asserted-by":"crossref","first-page":"473","DOI":"10.1093\/biomet\/84.2.469","volume":"84","author":"Linton O. B","year":"1997","journal-title":"Biometrika"},{"key":"ci990082eb00053\/ci990082eb00053_1","doi-asserted-by":"crossref","first-page":"303","DOI":"10.2307\/2348005","volume":"31","author":"Jolliffe I. T","year":"1982","journal-title":"Appl. Stat."},{"key":"ci990082eb00054\/ci990082eb00054_1","first-page":"823","volume":"76","author":"Friedman J. H.","year":"1981","journal-title":"J. Am. Stat. Assoc."},{"key":"ci990082eb00055\/ci990082eb00055_1","first-page":"327","volume":"86","author":"Li K.-C","year":"1991","journal-title":"J. Am. Stat. Assoc."},{"key":"ci990082eb00056\/ci990082eb00056_1","doi-asserted-by":"crossref","first-page":"494","DOI":"10.1021\/jm00386a008","volume":"30","author":"Kruse L. I.","year":"1987","journal-title":"J. Med. Chem."},{"key":"ci990082eb00057\/ci990082eb00057_1","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1021\/jm00163a045","volume":"33","author":"Burke B. J.","year":"1990","journal-title":"J. Med. Chem."},{"key":"ci990082eb00058\/ci990082eb00058_1","first-page":"2102","volume":"38","author":"Hahn M.","year":"1995","journal-title":"J. Med. Chem."},{"key":"ci990082eb00059\/ci990082eb00059_1","first-page":"4371","volume":"40","author":"So S.-S.","year":"1997","journal-title":"J. Med. Chem."},{"key":"ci990082eb00060\/ci990082eb00060_1","first-page":"2090","volume":"38","author":"Hahn M","year":"1995","journal-title":"J. Med. Chem."},{"key":"ci990082eb00061\/ci990082eb00061_1","first-page":"1148","volume":"40","author":"Ortiz A. R.","year":"1997","journal-title":"J. Med. Chem."},{"volume-title":"Numerical Recipes","year":"1992","author":"Press W. H.","key":"ci990082eb00062\/ci990082eb00062_1"},{"key":"ci990082eb00063\/ci990082eb00063_1","first-page":"4359","volume":"40","author":"So S.-S.","year":"1997","journal-title":"J. Med. Chem."},{"key":"ci990082eb00064\/ci990082eb00064_1","first-page":"132","volume":"39","author":"Lucic B.","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci990082eb00065\/ci990082eb00065_1","first-page":"621","volume":"39","author":"Lucic B.","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci990082e","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,12,7]],"date-time":"2024-12-07T08:06:44Z","timestamp":1733558804000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci990082e"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2000,3,1]]},"references-count":65,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2000,3,1]]}},"alternative-id":["10.1021\/ci990082e"],"URL":"https:\/\/doi.org\/10.1021\/ci990082e","relation":{},"ISSN":["0095-2338"],"issn-type":[{"type":"print","value":"0095-2338"}],"subject":[],"published":{"date-parts":[[2000,3,1]]}}}