{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,9]],"date-time":"2026-01-09T11:56:26Z","timestamp":1767959786303,"version":"3.49.0"},"reference-count":57,"publisher":"American Chemical Society (ACS)","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[2002,5,1]]},"DOI":"10.1021\/ci0155053","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T06:10:30Z","timestamp":1027663830000},"page":"693-705","source":"Crossref","is-referenced-by-count":230,"title":["Structure\/Response Correlations and Similarity\/Diversity Analysis by GETAWAY Descriptors. 2. Application of the Novel 3D Molecular Descriptors to QSAR\/QSPR Studies"],"prefix":"10.1021","volume":"42","author":[{"given":"Viviana","family":"Consonni","sequence":"first","affiliation":[{"name":"Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, Milano-Bicocca University, P.za della Scienza 1, 20126 Milano, Italy, and QSAR Research Unit, Department of Structural and Functional Biology, University of Insubria, via Dunant 3, 21100 Varese, Italy"}]},{"given":"Roberto","family":"Todeschini","sequence":"additional","affiliation":[{"name":"Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, Milano-Bicocca University, P.za della Scienza 1, 20126 Milano, Italy, and QSAR Research Unit, Department of Structural and Functional Biology, University of Insubria, via Dunant 3, 21100 Varese, Italy"}]},{"given":"Manuela","family":"Pavan","sequence":"additional","affiliation":[{"name":"Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, Milano-Bicocca University, P.za della Scienza 1, 20126 Milano, Italy, and QSAR Research Unit, Department of Structural and Functional Biology, University of Insubria, via Dunant 3, 21100 Varese, Italy"}]},{"given":"Paola","family":"Gramatica","sequence":"additional","affiliation":[{"name":"Milano Chemometrics and QSAR Research Group, Department of Environmental Sciences, Milano-Bicocca University, P.za della Scienza 1, 20126 Milano, Italy, and QSAR Research Unit, Department of Structural and Functional Biology, University of Insubria, via Dunant 3, 21100 Varese, Italy"}]}],"member":"316","published-online":{"date-parts":[[2002,4,20]]},"reference":[{"key":"ci0155053b00001\/ci0155053b00001_1","first-page":"692","volume":"42","author":"Consonni V.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci0155053b00002\/ci0155053b00002_1","doi-asserted-by":"crossref","DOI":"10.1002\/9783527613106","volume-title":"Handbook of Molecular Descriptors","author":"Todeschini R.","year":"2000"},{"key":"ci0155053b00003\/ci0155053b00003_1","volume-title":"Information Theoretic Indices for Characterization of Chemical Structures","author":"Bonchev D.","year":"1983"},{"key":"ci0155053b00004\/ci0155053b00004_1","unstructured":"Topological Indices and Related Descriptors in QSAR and QSPR; Devillers, J., Balaban, A. T., Eds.; Gordon & Breach:\u2009 Amsterdam, The Netherlands, 2000."},{"key":"ci0155053b00005\/ci0155053b00005_1","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1002\/cem.1180080405","volume":"8","author":"Todeschini R.","year":"1994","journal-title":"J. Chemom."},{"key":"ci0155053b00006\/ci0155053b00006_1","first-page":"119","volume":"16","author":"Todeschini R.","year":"1997","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci0155053b00007\/ci0155053b00007_1","doi-asserted-by":"crossref","unstructured":"Pearlman, R. S.; Smith, K. M. Novel Software Tools for Chemical Diversity. In3D QSAR in Drug Design; Kubinyi, H., Folkers, G., Martin, Y. C., Eds.; Kluwer\/ESCOM:\u2009 Dordrecht, The Netherlands, 1998; Vol. 2, pp 339\u2212353.","DOI":"10.1007\/0-306-46857-3_18"},{"key":"ci0155053b00008\/ci0155053b00008_1","unstructured":"Pearlman, R. S. Novel Software Tools for Addressing Chemical Diversity.Internet Communication1999;http:\/\/www.netsci.org\/Science\/Combichem\/feature08.html."},{"key":"ci0155053b00009\/ci0155053b00009_1","first-page":"360","volume":"4","author":"Moreau G.","year":"1980","journal-title":"Nouv. J. Chim."},{"key":"ci0155053b00010\/ci0155053b00010_1","first-page":"764","volume":"4","author":"Moreau G.","year":"1980","journal-title":"Nouv. J. Chim."},{"key":"ci0155053b00011\/ci0155053b00011_1","first-page":"70","volume":"19","author":"Broto P.","year":"1984","journal-title":"Eur. J. Med. Chem."},{"key":"ci0155053b00012\/ci0155053b00012_1","volume-title":"Genetic Algorithms in Search, Optimization and Machine Learning","author":"Goldberg D. E.","year":"1989"},{"key":"ci0155053b00013\/ci0155053b00013_1","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1002\/cem.1180060506","volume":"6","author":"Leardi R.","year":"1992","journal-title":"J. Chemom."},{"key":"ci0155053b00014\/ci0155053b00014_1","doi-asserted-by":"crossref","first-page":"229","DOI":"10.1016\/0169-7439(95)80026-6","volume":"27","author":"Todeschini R.","year":"1995","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"ci0155053b00015\/ci0155053b00015_1","doi-asserted-by":"crossref","first-page":"577","DOI":"10.1021\/jm00276a001","volume":"15","author":"Cammarata A","year":"1972","journal-title":"J. Med. Chem."},{"key":"ci0155053b00016\/ci0155053b00016_1","first-page":"1422","volume":"40","author":"Ivanciuc O","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci0155053b00017\/ci0155053b00017_1","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1016\/S0169-7439(97)00079-8","volume":"40","author":"Gramatica P.","year":"1998","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"ci0155053b00018\/ci0155053b00018_1","doi-asserted-by":"crossref","first-page":"4848","DOI":"10.1016\/S0045-6535(99)00525-1","volume":"41","author":"Tuppurainen K.","year":"2000","journal-title":"Chemosphere"},{"key":"ci0155053b00019\/ci0155053b00019_1","volume-title":"Italy","author":"Todeschini R.","year":"2001"},{"key":"ci0155053b00020\/ci0155053b00020_1","volume-title":"rel. 4 for Windows","author":"HyperChem","year":"1995"},{"key":"ci0155053b00021\/ci0155053b00021_1","volume-title":"Italy","author":"Todeschini R.","year":"2001"},{"key":"ci0155053b00022\/ci0155053b00022_1","doi-asserted-by":"crossref","first-page":"430","DOI":"10.1016\/S0003-2670(97)00290-0","volume":"348","author":"Todeschini R.","year":"1997","journal-title":"Anal. Chim. Acta"},{"key":"ci0155053b00023\/ci0155053b00023_1","first-page":"29","volume":"46","author":"Todeschini R.","year":"1998","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"ci0155053b00024\/ci0155053b00024_1","doi-asserted-by":"crossref","first-page":"3601","DOI":"10.1021\/ja00402a072","volume":"103","author":"Bertz S. H","year":"1981","journal-title":"J. Am. Chem. Soc."},{"key":"ci0155053b00025\/ci0155053b00025_1","volume-title":"Essays on the Use of Information Theory in Biology","author":"Dancoff S. M.","year":"1953"},{"key":"ci0155053b00026\/ci0155053b00026_1","doi-asserted-by":"crossref","first-page":"3405","DOI":"10.1063\/1.430994","volume":"62","author":"Gutman I.","year":"1975","journal-title":"J. Chem. Phys."},{"key":"ci0155053b00027\/ci0155053b00027_1","first-page":"312","volume":"12","author":"Kier L. B.","year":"1977","journal-title":"Eur. J. Med. Chem."},{"key":"ci0155053b00028\/ci0155053b00028_1","doi-asserted-by":"crossref","first-page":"589","DOI":"10.1002\/jps.2600700603","volume":"70","author":"Kier L. B.","year":"1981","journal-title":"J. Pharm. Sci."},{"key":"ci0155053b00029\/ci0155053b00029_1","doi-asserted-by":"crossref","first-page":"404","DOI":"10.1016\/0009-2614(82)80009-2","volume":"89","author":"Balaban A. T","year":"1982","journal-title":"Chem. Phys. Lett."},{"key":"ci0155053b00030\/ci0155053b00030_1","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1021\/ja01193a006","volume":"69","author":"Wiener H","year":"1947","journal-title":"J. Am. Chem. Soc."},{"key":"ci0155053b00031\/ci0155053b00031_1","doi-asserted-by":"crossref","first-page":"375","DOI":"10.1007\/BF00555695","volume":"53","author":"Balaban A. T.","year":"1979","journal-title":"Theor. Chim. Acta"},{"key":"ci0155053b00032\/ci0155053b00032_1","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1021\/ci60022a011","volume":"20","author":"Bonchev D.","year":"1980","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci0155053b00033\/ci0155053b00033_1","first-page":"191","volume-title":"Studies in Physical and Theoretical Chemistry","author":"Magnuson V. R.","year":"1983"},{"key":"ci0155053b00034\/ci0155053b00034_1","doi-asserted-by":"crossref","first-page":"116","DOI":"10.1002\/qsar.19850040304","volume":"4","author":"Kier L. B","year":"1985","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci0155053b00035\/ci0155053b00035_1","first-page":"613","volume":"41","author":"Randic M","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci0155053b00036\/ci0155053b00036_1","first-page":"224","volume":"8","author":"Kier L. B","year":"1989","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci0155053b00037\/ci0155053b00037_1","volume-title":"Molecular Connectivity in Structure\u2212Activity Analysis","author":"Kier L. B.","year":"1986"},{"key":"ci0155053b00038\/ci0155053b00038_1","first-page":"151","volume":"23","author":"Skorobogatov V. A.","year":"1988","journal-title":"MATCH (Comm. Math. Comput. Chem.)"},{"key":"ci0155053b00039\/ci0155053b00039_1","first-page":"296","volume":"26","author":"Entiger R. C.","year":"1976","journal-title":"Czech. Math. J."},{"key":"ci0155053b00040\/ci0155053b00040_1","doi-asserted-by":"crossref","first-page":"206","DOI":"10.1351\/pac198855020199","volume":"55","author":"Balaban A. T","year":"1983","journal-title":"Pure Appl. Chem."},{"key":"ci0155053b00041\/ci0155053b00041_1","doi-asserted-by":"crossref","first-page":"182","DOI":"10.1007\/BF02018473","volume":"3","author":"Lovasz L.","year":"1973","journal-title":"Period. Math. Hung."},{"key":"ci0155053b00042\/ci0155053b00042_1","doi-asserted-by":"crossref","first-page":"228","DOI":"10.1021\/ci00063a012","volume":"29","author":"Schultz H. P","year":"1989","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci0155053b00043\/ci0155053b00043_1","first-page":"1089","volume":"34","author":"Gutman I","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci0155053b00044\/ci0155053b00044_1","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1021\/ci00005a012","volume":"32","author":"Schultz H. P.","year":"1992","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci0155053b00045\/ci0155053b00045_1","doi-asserted-by":"crossref","first-page":"749","DOI":"10.1021\/jm00265a001","volume":"16","author":"Unger S. H.","year":"1973","journal-title":"J. Med. Chem."},{"key":"ci0155053b00046\/ci0155053b00046_1","doi-asserted-by":"crossref","unstructured":"Todeschini, R.; Gramatica, P. New 3D Molecular Descriptors:\u2009 The WHIM Theory and QSAR Applications. In3D QSAR in Drug Design; Kubinyi, H., Folkers, G., Martin, Y. C., Eds.; Kluwer\/ESCOM:\u2009 Dordrecht, The Netherlands, 1998; Vol. 2, pp 355\u2212380.","DOI":"10.1007\/0-306-46857-3_19"},{"key":"ci0155053b00047\/ci0155053b00047_1","doi-asserted-by":"crossref","first-page":"432","DOI":"10.1002\/qsar.19950140503","volume":"14","author":"Dearden J. C.","year":"1995","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci0155053b00048\/ci0155053b00048_1","first-page":"327","volume-title":"Quantitative Structure\u2212Activity Relationships in Environmental Sciences \u2212 VII","author":"Sch\u00fc\u00fcrmann G.","year":"1997"},{"key":"ci0155053b00049\/ci0155053b00049_1","doi-asserted-by":"crossref","first-page":"172","DOI":"10.1002\/qsar.19850040405","volume":"4","author":"McKinney J. D.","year":"1985","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci0155053b00050\/ci0155053b00050_1","first-page":"88","volume":"21","author":"Safe S. H.","year":"1990","journal-title":"Crit. Rev. Toxicol."},{"key":"ci0155053b00051\/ci0155053b00051_1","doi-asserted-by":"crossref","first-page":"3666","DOI":"10.1021\/jm00098a010","volume":"35","author":"Waller C. L.","year":"1992","journal-title":"J. Med. Chem."},{"key":"ci0155053b00052\/ci0155053b00052_1","first-page":"264","volume":"101","author":"Poso A.","year":"1993","journal-title":"J. Mol. Struct. (THEOCHEM)"},{"key":"ci0155053b00053\/ci0155053b00053_1","doi-asserted-by":"crossref","first-page":"1310","DOI":"10.1289\/ehp.961041302","volume":"104","author":"Mekenyan O.","year":"1996","journal-title":"Environ. Health Persp."},{"key":"ci0155053b00054\/ci0155053b00054_1","doi-asserted-by":"crossref","first-page":"422","DOI":"10.1023\/A:1007988708826","volume":"11","author":"Turner D. B.","year":"1997","journal-title":"J. Comput. Aid. Mol. Des."},{"key":"ci0155053b00055\/ci0155053b00055_1","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4757-1904-8","volume-title":"Principal Component Analysis","author":"Jolliffe I. T.","year":"1986"},{"key":"ci0155053b00056\/ci0155053b00056_1","doi-asserted-by":"crossref","DOI":"10.1002\/9780470316894","volume-title":"Statistical Factor Analysis and Related Methods","author":"Basilevsky A.","year":"1994"},{"key":"ci0155053b00057\/ci0155053b00057_1","volume-title":"rel. 6.01 for Windows","year":"1995"}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci0155053","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,23]],"date-time":"2023-03-23T23:07:52Z","timestamp":1679612872000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci0155053"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2002,4,20]]},"references-count":57,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2002,5,1]]}},"alternative-id":["10.1021\/ci0155053"],"URL":"https:\/\/doi.org\/10.1021\/ci0155053","relation":{},"ISSN":["0095-2338","1520-5142"],"issn-type":[{"value":"0095-2338","type":"print"},{"value":"1520-5142","type":"electronic"}],"subject":[],"published":{"date-parts":[[2002,4,20]]}}}