{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,26]],"date-time":"2026-03-26T17:54:11Z","timestamp":1774547651328,"version":"3.50.1"},"reference-count":88,"publisher":"American Chemical Society (ACS)","issue":"4","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[1997,7,1]]},"DOI":"10.1021\/ci940128y","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T05:10:41Z","timestamp":1027660241000},"page":"715-721","source":"Crossref","is-referenced-by-count":54,"title":["A Neural Device for Searching Direct Correlations between Structures and Properties of Chemical Compounds"],"prefix":"10.1021","volume":"37","author":[{"given":"Igor I.","family":"Baskin","sequence":"first","affiliation":[{"name":"N. D. Zelinsky Institute of Organic Chemistry, Leninsky Prospect 47, Moscow 117813, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Vladimir A.","family":"Palyulin","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Moscow State University, Moscow 119899, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nikolai S.","family":"Zefirov","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Moscow State University, Moscow 119899, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[1997,7,28]]},"reference":[{"key":"ci940128yb00001\/ci940128yb00001_1","first-page":"366","volume":"57","author":"Stankevich M. I.","year":"1988","journal-title":"Khimii"},{"key":"ci940128yb00002\/ci940128yb00002_1","volume-title":"Should We Have Designs on Topological Indexes? Stud. Phys. Theor. Chem","author":"Rouvray D. H.","year":"1983"},{"key":"ci940128yb00003\/ci940128yb00003_1","doi-asserted-by":"crossref","first-page":"375","DOI":"10.1007\/BF00555695","volume":"53","author":"Balaban A.","year":"1979","journal-title":"Theor. Chim. Acta"},{"key":"ci940128yb00004\/ci940128yb00004_1","doi-asserted-by":"crossref","first-page":"581","DOI":"10.1021\/ed064p575","volume":"64","author":"Seybold P. G.","year":"1987","journal-title":"J. Chem. Educ."},{"key":"ci940128yb00005\/ci940128yb00005_1","first-page":"60","volume-title":"Mathematical Analysis and its Applications","author":"Mnukhin V. B.","year":"1983"},{"key":"ci940128yb00006\/ci940128yb00006_1","first-page":"499","volume":"336","author":"Skvortsova M. I.","year":"1994","journal-title":"Dokl. Akad. Nauk."},{"key":"ci940128yb00007\/ci940128yb00007_1","doi-asserted-by":"crossref","first-page":"531","DOI":"10.1021\/ci00025a021","volume":"35","author":"Baskin I. I.","year":"1995","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci940128yb00008\/ci940128yb00008_1","volume-title":"Explorations in the Microstructure of Cognition","author":"Parallel Distributed Processing","year":"1986"},{"key":"ci940128yb00009\/ci940128yb00009_1","doi-asserted-by":"crossref","first-page":"234","DOI":"10.1016\/0004-3702(89)90049-0","volume":"40","author":"Hinton G. E","year":"1989","journal-title":"Artif. Intell."},{"key":"ci940128yb00010\/ci940128yb00010_1","volume-title":"Neural Networks and Fuzzy Systems:\u2009 A Dynamical Systems Approach to Machine Intelligence","author":"Kosko B.","year":"1992"},{"key":"ci940128yb00011\/ci940128yb00011_1","doi-asserted-by":"crossref","first-page":"741","DOI":"10.1021\/ci00010a022","volume":"32","author":"Maggiora G. M.","year":"1992","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci940128yb00012\/ci940128yb00012_1","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1002\/anie.199305031","volume":"32","author":"Gasteiger J.","year":"1993","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"ci940128yb00012\/ci940128yb00012_2","volume-title":"Neural Networks for ChemistsAn Introduction","author":"Zupan J.","year":"1993"},{"key":"ci940128yb00013\/ci940128yb00013_1","doi-asserted-by":"crossref","first-page":"2601","DOI":"10.1021\/cr00024a001","volume":"93","author":"Burns J. A.","year":"1993","journal-title":"Chem. Rev. (Washington, D.C.)"},{"key":"ci940128yb00014\/ci940128yb00014_1","doi-asserted-by":"crossref","first-page":"3671","DOI":"10.1021\/jm00075a011","volume":"36","author":"Ajay A","year":"1993","journal-title":"J. Med. Chem."},{"key":"ci940128yb00015\/ci940128yb00015_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":"ci940128yb00015\/ci940128yb00015_2","first-page":"212","volume":"16","author":"Andrea T. A.","year":"1991","journal-title":"Pharmacochem. Libr."},{"key":"ci940128yb00015\/ci940128yb00015_3","volume-title":"ACS Symp. Ser.","author":"Andrea T. A.","year":"1995"},{"key":"ci940128yb00016\/ci940128yb00016_1","first-page":"2560","volume":"37","author":"Aoyama T.","year":"1989","journal-title":"Chem. Pharm. Bull."},{"key":"ci940128yb00016\/ci940128yb00016_2","doi-asserted-by":"crossref","first-page":"908","DOI":"10.1021\/jm00165a005","volume":"33","author":"Aoyama T.","year":"1990","journal-title":"J. Med. Chem."},{"key":"ci940128yb00016\/ci940128yb00016_3","doi-asserted-by":"crossref","first-page":"2590","DOI":"10.1021\/jm00171a038","volume":"33","author":"Aoyama T.","year":"1990","journal-title":"J. Med. Chem."},{"key":"ci940128yb00016\/ci940128yb00016_4","first-page":"366","volume":"39","author":"Aoyama T.","year":"1991","journal-title":"Chem. Pharm. Bull."},{"key":"ci940128yb00016\/ci940128yb00016_5","first-page":"378","volume":"39","author":"Aoyama T.","year":"1991","journal-title":"Chem. Pharm. Bull."},{"key":"ci940128yb00016\/ci940128yb00016_6","doi-asserted-by":"crossref","first-page":"500","DOI":"10.1021\/ci00009a015","volume":"32","author":"Aoyama T.","year":"1992","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci940128yb00016\/ci940128yb00016_7","doi-asserted-by":"crossref","first-page":"130","DOI":"10.1080\/10629369308028823","volume":"1","author":"Ichikawa H.","year":"1993","journal-title":"SAR QSAR Environ. Res."},{"key":"ci940128yb00017\/ci940128yb00017_1","first-page":"1121","volume":"34","author":"Balaban A. T.","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci940128yb00018\/ci940128yb00018_1","first-page":"716","volume":"332","author":"Baskin I. I.","year":"1993","journal-title":"Dokl. Akad. Nauk"},{"key":"ci940128yb00019\/ci940128yb00019_1","first-page":"179","volume":"333","author":"Baskin I. I.","year":"1993","journal-title":"Dokl. Akad. Nauk"},{"key":"ci940128yb00020\/ci940128yb00020_1","first-page":"108","volume":"339","author":"Baskin I. I.","year":"1994","journal-title":"Dokl. Akad. Nauk"},{"key":"ci940128yb00021\/ci940128yb00021_1","doi-asserted-by":"crossref","first-page":"898","DOI":"10.1021\/ci00020a024","volume":"34","author":"Bienfait B","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci940128yb00022\/ci940128yb00022_1","doi-asserted-by":"crossref","first-page":"9483","DOI":"10.1021\/ja00025a009","volume":"113","author":"Bodor N.","year":"1991","journal-title":"J. Am. Chem. Soc."},{"key":"ci940128yb00023\/ci940128yb00023_1","doi-asserted-by":"crossref","first-page":"3472","DOI":"10.1016\/S0040-4020(01)88485-4","volume":"48","author":"Brewster M. E.","year":"1992","journal-title":"Tetrahedron"},{"key":"ci940128yb00024\/ci940128yb00024_1","first-page":"339","volume":"71","author":"Brinn M. W.","year":"1993","journal-title":"Chem. Eng. Res. Des."},{"key":"ci940128yb00024\/ci940128yb00024_2","doi-asserted-by":"crossref","first-page":"210","DOI":"10.1080\/10629369308028828","volume":"1","author":"Brinn M.","year":"1993","journal-title":"SAR QSAR Environ. Res."},{"key":"ci940128yb00025\/ci940128yb00025_1","doi-asserted-by":"crossref","first-page":"880","DOI":"10.1016\/0003-2670(93)85300-9","volume":"283","author":"Bruchmann A.","year":"1993","journal-title":"Anal. Chim. Acta"},{"key":"ci940128yb00026\/ci940128yb00026_1","first-page":"265","volume":"3","author":"Cambon B","year":"1993","journal-title":"Polycyclic Aromat. Compd."},{"key":"ci940128yb00027\/ci940128yb00027_1","doi-asserted-by":"crossref","first-page":"833","DOI":"10.1016\/0223-5234(91)90010-K","volume":"26","author":"Chastrette M.","year":"1991","journal-title":"Eur. J. Med. Chem."},{"key":"ci940128yb00028\/ci940128yb00028_1","volume-title":"AIP Conf. Proc.","author":"Cherqaoui D.","year":"1995"},{"key":"ci940128yb00029\/ci940128yb00029_1","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1080\/10629369308028829","volume":"1","author":"Domine D.","year":"1993","journal-title":"SAR QSAR Environ. Res."},{"key":"ci940128yb00030\/ci940128yb00030_1","first-page":"839","volume":"34","author":"Gakh A. A.","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci940128yb00030\/ci940128yb00030_2","first-page":"111","volume":"73","author":"Gakh A. A.","year":"1995","journal-title":"J. Fluorine Chem."},{"key":"ci940128yb00031\/ci940128yb00031_1","first-page":"1050","volume":"32","author":"Ghoshal N.","year":"1993","journal-title":"Indian J. Chem., Sect. B"},{"key":"ci940128yb00032\/ci940128yb00032_1","first-page":"432","author":"Glen R. C.","year":"1991","journal-title":"J. Planar Chromatogr.-Mod. TLC"},{"key":"ci940128yb00033\/ci940128yb00033_1","doi-asserted-by":"crossref","first-page":"911","DOI":"10.1021\/ci00027a018","volume":"35","author":"Grunenberg J.","year":"1995","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci940128yb00034\/ci940128yb00034_1","first-page":"290","volume":"1","author":"King R. D.","year":"1993","journal-title":"Perspect. Drug. Discovery Des."},{"key":"ci940128yb00034\/ci940128yb00034_2","first-page":"420","volume":"8","author":"Hirst J. D.","year":"1994","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci940128yb00034\/ci940128yb00034_3","first-page":"432","volume":"8","author":"Hirst J. D.","year":"1994","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci940128yb00035\/ci940128yb00035_1","doi-asserted-by":"crossref","first-page":"180","DOI":"10.1021\/ci00024a001","volume":"35","author":"Kireev D. B.","year":"1995","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci940128yb00036\/ci940128yb00036_1","first-page":"997","volume":"32","author":"Lee M. J.","year":"1993","journal-title":"Ind. Eng. Chem. Res."},{"key":"ci940128yb00037\/ci940128yb00037_1","first-page":"2969","volume":"40","author":"Liu Q.","year":"1992","journal-title":"Chem. Pharm. Bull."},{"key":"ci940128yb00038\/ci940128yb00038_1","doi-asserted-by":"crossref","first-page":"744","DOI":"10.1021\/ci00015a012","volume":"33","author":"Lohninger H","year":"1993","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci940128yb00039\/ci940128yb00039_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":"ci940128yb00039\/ci940128yb00039_2","volume-title":"Neural Networks and Expert Systems in Molecular Design. Methods Princ. Med. Chem","author":"Manallack D. T.","year":"1995"},{"key":"ci940128yb00039\/ci940128yb00039_3","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1002\/ps.2780450211","volume":"45","author":"Manallack D. T.","year":"1995","journal-title":"Pestic. Sci."},{"key":"ci940128yb00040\/ci940128yb00040_1","doi-asserted-by":"crossref","first-page":"136","DOI":"10.1080\/10629369308028824","volume":"1","author":"Nefati H.","year":"1993","journal-title":"SAR QSAR Environ. Res."},{"key":"ci940128yb00040\/ci940128yb00040_2","volume-title":"AIP Conf. Proc.","author":"Nefati H.","year":"1995"},{"key":"ci940128yb00041\/ci940128yb00041_1","doi-asserted-by":"crossref","first-page":"386","DOI":"10.1021\/ac00028a011","volume":"64","author":"Peterson K. L","year":"1992","journal-title":"Anal. Chem."},{"key":"ci940128yb00041\/ci940128yb00041_2","first-page":"567","volume":"18","author":"Peterson R.","year":"1993","journal-title":"Comput. Chem. Eng."},{"key":"ci940128yb00041\/ci940128yb00041_3","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":"ci940128yb00042\/ci940128yb00042_1","first-page":"15","volume":"10","author":"Rose V. S.","year":"1991","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci940128yb00043\/ci940128yb00043_1","first-page":"170","volume":"36","author":"Salt D. W.","year":"1992","journal-title":"Pestic. Sci."},{"key":"ci940128yb00044\/ci940128yb00044_1","first-page":"172","volume":"18","author":"Smits J. R. M.","year":"1994","journal-title":"Comput. Chem."},{"key":"ci940128yb00045\/ci940128yb00045_1","first-page":"3207","volume":"35","author":"So S.-S.","year":"1992","journal-title":"J. Med. Chem."},{"key":"ci940128yb00045\/ci940128yb00045_2","first-page":"1530","volume":"39","author":"So S.-S.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ci940128yb00046\/ci940128yb00046_1","doi-asserted-by":"crossref","first-page":"814","DOI":"10.1021\/jm00059a003","volume":"36","author":"Tetko I. V.","year":"1993","journal-title":"J. Med. Chem."},{"key":"ci940128yb00046\/ci940128yb00046_2","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":"ci940128yb00046\/ci940128yb00046_3","volume-title":"Proc.","author":"Tetko I. V.","year":"1995"},{"key":"ci940128yb00047\/ci940128yb00047_1","doi-asserted-by":"crossref","first-page":"451","DOI":"10.1126\/science.1411538","volume":"258","author":"Weinstein J. N.","year":"1992","journal-title":"Science"},{"key":"ci940128yb00048\/ci940128yb00048_1","doi-asserted-by":"crossref","first-page":"152","DOI":"10.1080\/10629369308028825","volume":"1","author":"Wiese M.","year":"1993","journal-title":"SAR QSAR Environ. Res."},{"key":"ci940128yb00049\/ci940128yb00049_1","doi-asserted-by":"crossref","first-page":"484","DOI":"10.1021\/ci00068a020","volume":"30","author":"Elrod D. W.","year":"1990","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci940128yb00049\/ci940128yb00049_2","doi-asserted-by":"crossref","first-page":"174","DOI":"10.1016\/0898-5529(90)90050-I","volume":"3","author":"Elrod D. W.","year":"1990","journal-title":"Tetrahedron Comput. Methodol."},{"key":"ci940128yb00050\/ci940128yb00050_1","first-page":"64","volume":"39","author":"Dugundji J.","year":"1973","journal-title":"Top. Curr. Chem."},{"key":"ci940128yb00051\/ci940128yb00051_1","volume-title":"NATO-ASI Molecular Spectroscopy: Recent Experimental and Computational Advances","author":"West G.","year":"1992"},{"key":"ci940128yb00052\/ci940128yb00052_1","doi-asserted-by":"crossref","first-page":"76","DOI":"10.1007\/BF01192574","volume":"6","author":"Kvasni\u010dka V","year":"1991","journal-title":"J. Math. Chem."},{"key":"ci940128yb00053\/ci940128yb00053_1","first-page":"589","volume":"33","author":"West G. M. J","year":"1993","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci940128yb00054\/ci940128yb00054_1","doi-asserted-by":"crossref","first-page":"202","DOI":"10.1007\/BF00344251","volume":"36","author":"Fukushima K.","year":"1980","journal-title":"Biological Cybernetics"},{"key":"ci940128yb00054\/ci940128yb00054_2","doi-asserted-by":"crossref","first-page":"469","DOI":"10.1016\/0031-3203(82)90024-3","volume":"15","author":"Fukushima K.","year":"1982","journal-title":"Pattern Recognition"},{"key":"ci940128yb00054\/ci940128yb00054_3","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1007\/BF00337157","volume":"50","author":"Fukushima K. A","year":"1984","journal-title":"Biol. Cybernetics"},{"key":"ci940128yb00054\/ci940128yb00054_4","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1007\/BF00363973","volume":"55","author":"Fukushima K","year":"1986","journal-title":"Biol. Cybernetics"},{"key":"ci940128yb00055\/ci940128yb00055_1","doi-asserted-by":"crossref","first-page":"154","DOI":"10.1113\/jphysiol.1962.sp006837","volume":"160","author":"Hubel D. H.","year":"1962","journal-title":"J. Physiol."},{"key":"ci940128yb00055\/ci940128yb00055_2","first-page":"289","volume":"28","author":"Hubel D. H.","year":"1965","journal-title":"J. Neurophysiol."},{"key":"ci940128yb00055\/ci940128yb00055_3","first-page":"59","volume":"198","author":"Hubel D. H.","year":"1977","journal-title":"Proc. Roy. Soc. London Ser. B"},{"key":"ci940128yb00056\/ci940128yb00056_1","doi-asserted-by":"crossref","first-page":"4194","DOI":"10.1021\/ja00221a015","volume":"110","author":"Needham D. E.","year":"1988","journal-title":"J. Am. Chem. Soc."},{"key":"ci940128yb00057\/ci940128yb00057_1","first-page":"536","volume":"33","author":"Rumelhart D. E.","year":"1986","journal-title":"Nature"},{"key":"ci940128yb00058\/ci940128yb00058_1","volume-title":"Selected Values of Physical and Thermodynamic Properties of Hydrocarbons and Related Compounds","author":"Rossini F. D.","year":"1953"},{"key":"ci940128yb00059\/ci940128yb00059_1","first-page":"928","volume":"316","author":"Antipin I. S.","year":"1991","journal-title":"Dokl. Akad. Nauk SSSR"},{"key":"ci940128yb00060\/ci940128yb00060_1","first-page":"8542","volume":"112","author":"Miller K. J","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"ci940128yb00061\/ci940128yb00061_1","doi-asserted-by":"crossref","first-page":"1800","DOI":"10.1021\/cr00098a007","volume":"89","author":"Gupta S. P","year":"1989","journal-title":"Chem. Rev."}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci940128y","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,9,19]],"date-time":"2021-09-19T11:54:37Z","timestamp":1632052477000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci940128y"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1997,7,1]]},"references-count":88,"journal-issue":{"issue":"4","published-print":{"date-parts":[[1997,7,1]]}},"alternative-id":["10.1021\/ci940128y"],"URL":"https:\/\/doi.org\/10.1021\/ci940128y","relation":{},"ISSN":["0095-2338"],"issn-type":[{"value":"0095-2338","type":"print"}],"subject":[],"published":{"date-parts":[[1997,7,1]]}}}