{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,22]],"date-time":"2026-10-22T17:44:05Z","timestamp":1792691045001,"version":"4.5.0"},"reference-count":87,"publisher":"American Chemical Society (ACS)","issue":"1","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[2000,1,1]]},"DOI":"10.1021\/ci980033m","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T01:58:18Z","timestamp":1027648698000},"page":"185-194","source":"Crossref","is-referenced-by-count":396,"title":["Novel Variable Selection Quantitative Structure\u2212Property Relationship Approach Based on the\n                    <i>k<\/i>\n                    -Nearest-Neighbor Principle"],"prefix":"10.1021","volume":"40","author":[{"given":"Weifan","family":"Zheng","sequence":"first","affiliation":[{"name":"The Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products, School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexander","family":"Tropsha","sequence":"additional","affiliation":[{"name":"The Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products, School of Pharmacy, University of North Carolina, Chapel Hill, North Carolina 27599"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[1999,11,19]]},"reference":[{"key":"ci980033mb00001\/ci980033mb00001_1","doi-asserted-by":"crossref","first-page":"2824","DOI":"10.1021\/ja00901a033","volume":"85","author":"Hansch C.","year":"1963","journal-title":"J. Am. Chem. Soc."},{"key":"ci980033mb00002\/ci980033mb00002_1","doi-asserted-by":"crossref","first-page":"5180","DOI":"10.1021\/ja01077a029","volume":"86","author":"Fujita T.","year":"1964","journal-title":"J. Am. Chem. Soc."},{"key":"ci980033mb00003\/ci980033mb00003_1","doi-asserted-by":"crossref","first-page":"136","DOI":"10.1021\/cr60056a010","volume":"17","author":"Hammett L. P","year":"1935","journal-title":"Chem. Rev."},{"key":"ci980033mb00004\/ci980033mb00004_1","volume-title":"Fundamentals and Applications in Chemistry and Biology","author":"Hansch C.","year":"1995"},{"key":"ci980033mb00005\/ci980033mb00005_1","volume-title":"Exploring QSAR:\u2009 Hydrophobic, Electronic, and Steric Constants","author":"Hansch C.","year":"1995"},{"key":"ci980033mb00006\/ci980033mb00006_1","doi-asserted-by":"crossref","unstructured":"Verloop, A.; Hoogenstraaten, W.; Tipker, J. In\n                      Drug Design\n                      ; Ariens, E. J., Ed.; Academic Press:\u2009 New York, 1976; Vol. VII, p 165.","DOI":"10.1016\/B978-0-12-060307-7.50010-9"},{"key":"ci980033mb00007\/ci980033mb00007_1","doi-asserted-by":"crossref","first-page":"6615","DOI":"10.1021\/ja00856a001","volume":"97","author":"Randic M","year":"1975","journal-title":"J. Am. Chem. Soc."},{"key":"ci980033mb00008\/ci980033mb00008_1","volume-title":"Molecular Connectivity in Chemistry and Drug Research","author":"Kier L. B.","year":"1976"},{"key":"ci980033mb00009\/ci980033mb00009_1","volume-title":"Molecular Connectivity in Structure-Activity Analysis","author":"Kier L. B.","year":"1986"},{"key":"ci980033mb00010\/ci980033mb00010_1","first-page":"422","volume-title":"Reviews in Computational Chemistry II","author":"Hall L. H.","year":"1991"},{"key":"ci980033mb00011\/ci980033mb00011_1","doi-asserted-by":"crossref","first-page":"2687","DOI":"10.1021\/ac00223a006","volume":"62","author":"Anker L. S.","year":"1990","journal-title":"Anal. Chem."},{"key":"ci980033mb00012\/ci980033mb00012_1","first-page":"278","volume":"32","author":"Jurs P. C.","year":"1992","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci980033mb00013\/ci980033mb00013_1","doi-asserted-by":"crossref","first-page":"609","DOI":"10.1021\/ci00019a019","volume":"34","author":"Nelson T. M.","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci980033mb00014\/ci980033mb00014_1","first-page":"115","volume":"32","author":"Stanton D. T.","year":"1992","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci980033mb00015\/ci980033mb00015_1","doi-asserted-by":"crossref","first-page":"743","DOI":"10.1137\/0905052","volume":"5","author":"Wold S.","year":"1984","journal-title":"SIAM J. Sci. Stat. Comput."},{"key":"ci980033mb00016\/ci980033mb00016_1","first-page":"17","volume":"185","author":"Geladi P.","year":"1986","journal-title":"Anal. Chim. Acta"},{"key":"ci980033mb00017\/ci980033mb00017_1","doi-asserted-by":"crossref","first-page":"1135","DOI":"10.1021\/jm00390a003","volume":"30","author":"Hellberg S.","year":"1987","journal-title":"J. Med. Chem."},{"key":"ci980033mb00018\/ci980033mb00018_1","doi-asserted-by":"crossref","first-page":"7206","DOI":"10.1021\/ja00544a005","volume":"102","author":"Hopfinger A. J","year":"1980","journal-title":"J. Am. Chem. Soc."},{"key":"ci980033mb00019\/ci980033mb00019_1","doi-asserted-by":"crossref","first-page":"997","DOI":"10.1021\/jm00194a020","volume":"22","author":"Crippen G. M","year":"1979","journal-title":"J. Med. Chem."},{"key":"ci980033mb00020\/ci980033mb00020_1","doi-asserted-by":"crossref","first-page":"606","DOI":"10.1021\/jm00180a004","volume":"23","author":"Crippen G. M","year":"1980","journal-title":"J. Med. Chem."},{"key":"ci980033mb00021\/ci980033mb00021_1","doi-asserted-by":"crossref","first-page":"682","DOI":"10.1002\/jcc.540100509","volume":"10","author":"Boulu L. G.","year":"1989","journal-title":"J. Comput. Chem."},{"key":"ci980033mb00022\/ci980033mb00022_1","first-page":"1024","volume":"36","author":"Holzbrabe U.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci980033mb00023\/ci980033mb00023_1","doi-asserted-by":"crossref","first-page":"778","DOI":"10.1021\/ci00026a016","volume":"35","author":"Rhyu K.","year":"1995","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci980033mb00024\/ci980033mb00024_1","first-page":"3788","volume":"37","author":"Burke B. J.","year":"1994","journal-title":"J. Med. Chem."},{"key":"ci980033mb00025\/ci980033mb00025_1","doi-asserted-by":"crossref","first-page":"3774","DOI":"10.1021\/jm00048a013","volume":"37","author":"Hopfinger A. J.","year":"1994","journal-title":"J. Med. Chem."},{"key":"ci980033mb00026\/ci980033mb00026_1","doi-asserted-by":"crossref","first-page":"3654","DOI":"10.1021\/jm00047a021","volume":"37","author":"Tokarski J. S.","year":"1994","journal-title":"J. Med. Chem."},{"issue":"1","key":"ci980033mb00027\/ci980033mb00027_1","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1016\/0003-9861(88)90245-7","volume":"266","author":"Koehler M. G.","year":"1988","journal-title":"Arch. Biochem. Biophys."},{"key":"ci980033mb00028\/ci980033mb00028_1","doi-asserted-by":"crossref","first-page":"3579","DOI":"10.1021\/jm00075a012","volume":"36","author":"Srivastava S.","year":"1993","journal-title":"J. Med. Chem."},{"key":"ci980033mb00029\/ci980033mb00029_1","doi-asserted-by":"crossref","first-page":"3177","DOI":"10.1021\/jm00073a018","volume":"36","author":"Bradley M. P.","year":"1993","journal-title":"J. Med. Chem."},{"key":"ci980033mb00030\/ci980033mb00030_1","doi-asserted-by":"crossref","first-page":"392","DOI":"10.1021\/ci00003a004","volume":"31","author":"Smellie A. S.","year":"1991","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci980033mb00031\/ci980033mb00031_1","doi-asserted-by":"crossref","first-page":"775","DOI":"10.1021\/jm00164a049","volume":"33","author":"Boulu L. G.","year":"1990","journal-title":"J. Med. Chem."},{"key":"ci980033mb00032\/ci980033mb00032_1","doi-asserted-by":"crossref","first-page":"756","DOI":"10.1021\/jm00124a005","volume":"32","author":"Ghose A. K.","year":"1989","journal-title":"J. Med. Chem."},{"key":"ci980033mb00033\/ci980033mb00033_1","doi-asserted-by":"crossref","first-page":"5967","DOI":"10.1021\/ja00226a005","volume":"110","author":"Cramer R. D.","year":"1988","journal-title":"J Am. Chem. Soc."},{"issue":"2","key":"ci980033mb00034\/ci980033mb00034_1","doi-asserted-by":"crossref","first-page":"227","DOI":"10.1006\/taap.1996.0075","volume":"137","author":"Waller C. L.","year":"1996","journal-title":"Toxicol. Appl. Pharmacol."},{"key":"ci980033mb00035\/ci980033mb00035_1","doi-asserted-by":"crossref","first-page":"1248","DOI":"10.1021\/tx960054f","volume":"9","author":"Waller C. L.","year":"1996","journal-title":"Chem. Res. Toxicol."},{"key":"ci980033mb00036\/ci980033mb00036_1","doi-asserted-by":"crossref","first-page":"858","DOI":"10.1021\/tx00048a005","volume":"8","author":"Waller C. L.","year":"1995","journal-title":"Chem. Res. Toxicol."},{"key":"ci980033mb00037\/ci980033mb00037_1","first-page":"707","volume":"103","author":"Waller C. L.","year":"1995","journal-title":"Environ. Health Perspect."},{"issue":"1","key":"ci980033mb00038\/ci980033mb00038_1","first-page":"51","volume":"12","author":"Oprea T. I.","year":"1994","journal-title":"Drug Des. Discovery."},{"key":"ci980033mb00039\/ci980033mb00039_1","doi-asserted-by":"crossref","first-page":"2215","DOI":"10.1021\/jm00040a013","volume":"37","author":"Oprea T. I.","year":"1994","journal-title":"J. Med. Chem."},{"key":"ci980033mb00040\/ci980033mb00040_1","first-page":"4160","volume":"36","author":"Waller C. L.","year":"1993","journal-title":"J. Med. Chem."},{"key":"ci980033mb00041\/ci980033mb00041_1","first-page":"2403","volume":"36","author":"Waller C. L.","year":"1993","journal-title":"J. Med. Chem."},{"key":"ci980033mb00042\/ci980033mb00042_1","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1007\/BF00355042","volume":"10","author":"Oprea T. I.","year":"1996","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci980033mb00043\/ci980033mb00043_1","doi-asserted-by":"crossref","first-page":"2060","DOI":"10.1021\/jm00111a021","volume":"34","author":"Kim K. H.","year":"1991","journal-title":"J. Med. Chem."},{"key":"ci980033mb00044\/ci980033mb00044_1","first-page":"5071","volume":"39","author":"Cho S. J.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ci980033mb00045\/ci980033mb00045_1","first-page":"1395","volume":"39","author":"Cho S. J.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ci980033mb00046\/ci980033mb00046_1","doi-asserted-by":"crossref","first-page":"84","DOI":"10.1021\/ci00023a011","volume":"35","author":"Sutter J. M.","year":"1995","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci980033mb00047\/ci980033mb00047_1","first-page":"866","volume":"34","author":"Rogers D.","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci980033mb00048\/ci980033mb00048_1","doi-asserted-by":"crossref","first-page":"294","DOI":"10.1002\/qsar.19940130403","volume":"13","author":"Kubinyi H","year":"1994","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci980033mb00049\/ci980033mb00049_1","doi-asserted-by":"crossref","first-page":"401","DOI":"10.1002\/qsar.19940130403","volume":"13","author":"Kubinyi H","year":"1994","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci980033mb00050\/ci980033mb00050_1","first-page":"1287","volume":"34","author":"Luke B. T","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci980033mb00051\/ci980033mb00051_1","first-page":"1530","volume":"39","author":"So S. S.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ci980033mb00052\/ci980033mb00052_1","first-page":"20","volume":"12","author":"Baroni M.","year":"1993","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci980033mb00053\/ci980033mb00053_1","first-page":"1066","volume":"38","author":"Cho S. J.","year":"1995","journal-title":"J. Med. Chem."},{"key":"ci980033mb00054\/ci980033mb00054_1","first-page":"282","volume":"38","author":"Kimura T.","year":"1998","journal-title":"J. Chem. Info. Comp. Sci."},{"key":"ci980033mb00055\/ci980033mb00055_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":"ci980033mb00056\/ci980033mb00056_1","first-page":"3207","volume":"35","author":"So S.-S.","year":"1992","journal-title":"J. Med. Chem."},{"key":"ci980033mb00057\/ci980033mb00057_1","doi-asserted-by":"crossref","first-page":"3571","DOI":"10.1021\/jm00075a011","volume":"36","author":"Ajay","year":"1993","journal-title":"J. Med. Chem."},{"key":"ci980033mb00058\/ci980033mb00058_1","first-page":"420","volume":"8","author":"Hirst J. D.","year":"1994","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci980033mb00059\/ci980033mb00059_1","first-page":"432","volume":"8","author":"Hirst J. D.","year":"1994","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci980033mb00060\/ci980033mb00060_1","doi-asserted-by":"crossref","first-page":"2526","DOI":"10.1021\/jm00042a005","volume":"37","author":"Tetko I. V.","year":"1994","journal-title":"J. Med. Chem."},{"key":"ci980033mb00061\/ci980033mb00061_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":"ci980033mb00062\/ci980033mb00062_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":"ci980033mb00063\/ci980033mb00063_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":"ci980033mb00064\/ci980033mb00064_1","first-page":"11326","volume":"89","author":"King R. D.","year":"1992","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ci980033mb00065\/ci980033mb00065_1","first-page":"442","volume":"93","author":"King R. D.","year":"1996","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ci980033mb00066\/ci980033mb00066_1","first-page":"652","volume":"8","author":"Jain A. N.","year":"1994","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci980033mb00067\/ci980033mb00067_1","doi-asserted-by":"crossref","first-page":"904","DOI":"10.1021\/ci00027a017","volume":"35","author":"Peterson K. L","year":"1995","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci980033mb00068\/ci980033mb00068_1","first-page":"3532","volume":"39","author":"Hirst J. D","year":"1996","journal-title":"J. Med. Chem."},{"key":"ci980033mb00069\/ci980033mb00069_1","unstructured":"Sharaf, M. A.; Illman, D. L.; Kowalski, B. R.\n                      Chemometrics\n                      ; Wiley:\u2009 New York, 1986."},{"key":"ci980033mb00070\/ci980033mb00070_1","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1109\/34.566814","volume":"19","author":"Hamamoto Y.","year":"1997","journal-title":"IEEE Trans. Pattern Anal. Mach. Intell."},{"key":"ci980033mb00071\/ci980033mb00071_1","doi-asserted-by":"crossref","first-page":"282","DOI":"10.1109\/34.584107","volume":"19","author":"Djouadi A.","year":"1997","journal-title":"IEEE Trans. Pattern Anal. Mach. Intell."},{"key":"ci980033mb00072\/ci980033mb00072_1","volume-title":"Chemical Pattern Recognition","author":"Strouf O.","year":"1986"},{"issue":"4","key":"ci980033mb00073\/ci980033mb00073_1","doi-asserted-by":"crossref","first-page":"464","DOI":"10.1006\/jmbi.1996.0746","volume":"265","author":"Raymer M. L.","year":"1997","journal-title":"J. Mol. Biol."},{"issue":"4","key":"ci980033mb00074\/ci980033mb00074_1","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1080\/10629369508050153","volume":"3","author":"Basak S. C.","year":"1995","journal-title":"SAR QSAR Environ. Res."},{"key":"ci980033mb00075\/ci980033mb00075_1","doi-asserted-by":"crossref","first-page":"250","DOI":"10.1016\/0378-4274(95)03375-U","volume":"79","author":"Basak S. C.","year":"1995","journal-title":"Toxicol. Lett."},{"issue":"1","key":"ci980033mb00076\/ci980033mb00076_1","doi-asserted-by":"crossref","first-page":"2546","DOI":"10.1016\/0045-6535(95)00122-O","volume":"31","author":"Basak S. C.","year":"1995","journal-title":"Chemosphere"},{"issue":"2","key":"ci980033mb00077\/ci980033mb00077_1","first-page":"231","volume":"19","author":"Basak S. C.","year":"1995","journal-title":"New J. Chem."},{"key":"ci980033mb00079\/ci980033mb00079_1","volume-title":"Hall Associates Consulting","author":"Molconn 0"},{"key":"ci980033mb00080\/ci980033mb00080_1","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1021\/ci00046a002","volume":"25","author":"Carhart R. E.","year":"1985","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci980033mb00081\/ci980033mb00081_1","doi-asserted-by":"crossref","first-page":"1092","DOI":"10.1063\/1.1699114","volume":"21","author":"Metropolis N.","year":"1953","journal-title":"J. Chem. Phys."},{"key":"ci980033mb00082\/ci980033mb00082_1","doi-asserted-by":"crossref","first-page":"680","DOI":"10.1126\/science.220.4598.671","volume":"220","author":"Kirkpatrick S.","year":"1983","journal-title":"Science"},{"key":"ci980033mb00083\/ci980033mb00083_1","first-page":"108","volume":"18","author":"Sun L.","year":"1994","journal-title":"Comput. Chem."},{"key":"ci980033mb00084\/ci980033mb00084_1","first-page":"163","volume":"20","author":"Mabilia M.","year":"1985","journal-title":"Eur. J. Med. Chem.-Chem. Ther."},{"key":"ci980033mb00085\/ci980033mb00085_1","doi-asserted-by":"crossref","first-page":"245","DOI":"10.1002\/jcc.540140211","volume":"14","author":"Agarwal A.","year":"1993","journal-title":"J. Comput. Chem."},{"key":"ci980033mb00086\/ci980033mb00086_1","volume-title":"Statistics","author":"Gilbert N.","year":"1976"},{"key":"ci980033mb00087\/ci980033mb00087_1","doi-asserted-by":"crossref","first-page":"878","DOI":"10.1126\/science.8346439","volume":"261","author":"Forrest S.","year":"1993","journal-title":"Science"},{"key":"ci980033mb00088\/ci980033mb00088_1","doi-asserted-by":"crossref","first-page":"665","DOI":"10.1126\/science.267.5198.664","volume":"267","author":"Cvijovic D.","year":"1995","journal-title":"Science"}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci980033m","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,1,3]],"date-time":"2024-01-03T01:59:34Z","timestamp":1704247174000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci980033m"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1999,11,19]]},"references-count":87,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2000,1,1]]}},"alternative-id":["10.1021\/ci980033m"],"URL":"https:\/\/doi.org\/10.1021\/ci980033m","relation":{},"ISSN":["0095-2338"],"issn-type":[{"value":"0095-2338","type":"print"}],"subject":[],"published":{"date-parts":[[1999,11,19]]}}}