{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,8]],"date-time":"2026-01-08T16:06:09Z","timestamp":1767888369374,"version":"3.49.0"},"reference-count":31,"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":[[1996,1,1]]},"DOI":"10.1021\/ci950164c","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T06:00:31Z","timestamp":1027663231000},"page":"334-344","source":"Crossref","is-referenced-by-count":290,"title":["The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity"],"prefix":"10.1021","volume":"36","author":[{"given":"Jan H.","family":"Schuur","sequence":"first","affiliation":[{"name":"Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052 Erlangen, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Paul","family":"Selzer","sequence":"additional","affiliation":[{"name":"Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052 Erlangen, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Johann","family":"Gasteiger","sequence":"additional","affiliation":[{"name":"Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052 Erlangen, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[1996,3,26]]},"reference":[{"key":"ci950164cb00001\/ci950164cb00001_1","first-page":"207","volume-title":"VII","author":"Verloop A.","year":"1976"},{"key":"ci950164cb00002\/ci950164cb00002_1","first-page":"2223","volume":"40","author":"Sasaki S.","year":"1968","journal-title":"Anal. Chem."},{"key":"ci950164cb00003\/ci950164cb00003_1","doi-asserted-by":"crossref","first-page":"302","DOI":"10.1021\/ci00067a013","volume":"30","author":"Dubois J. E.","year":"1990","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci950164cb00004\/ci950164cb00004_1","doi-asserted-by":"crossref","first-page":"210","DOI":"10.1021\/ci00067a002","volume":"30","author":"Huixiao H.","year":"1990","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci950164cb00005\/ci950164cb00005_1","doi-asserted-by":"crossref","first-page":"2581","DOI":"10.1021\/cr00023a012","volume":"93","author":"Sadowski J.","year":"1993","journal-title":"Chem. Rev."},{"key":"ci950164cb00006\/ci950164cb00006_1","first-page":"547","volume":"3","author":"Gasteiger J.","year":"1992","journal-title":"Tetrahedron Comput. Method."},{"key":"ci950164cb00007\/ci950164cb00007_1","doi-asserted-by":"crossref","first-page":"241","DOI":"10.1016\/0003-2670(92)85029-6","volume":"265","author":"Sadowski J.","year":"1992","journal-title":"Anal. Chim. Acta"},{"key":"ci950164cb00008\/ci950164cb00008_1","doi-asserted-by":"crossref","first-page":"1008","DOI":"10.1021\/ci00020a039","volume":"34","author":"Sadowski J.","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci950164cb00010\/ci950164cb00010_1","doi-asserted-by":"crossref","first-page":"443","DOI":"10.1021\/ja00444a021","volume":"99","author":"Soltzberg L. J.","year":"1977","journal-title":"J. Am. Chem. Soc."},{"key":"ci950164cb00011\/ci950164cb00011_1","first-page":"564","volume":"8","author":"Wierl R","year":"1931","journal-title":"Ann. Phys. (Leipzig)"},{"key":"ci950164cb00012\/ci950164cb00012_1","doi-asserted-by":"crossref","first-page":"3228","DOI":"10.1016\/0040-4020(80)80168-2","volume":"36","author":"Gasteiger J.","year":"1980","journal-title":"Tetrahedron"},{"key":"ci950164cb00013\/ci950164cb00013_1","doi-asserted-by":"crossref","first-page":"701","DOI":"10.1002\/ange.19850970818","volume":"97","author":"Gasteiger J.","year":"1985","journal-title":"Angew. Chem."},{"key":"ci950164cb00014\/ci950164cb00014_1","doi-asserted-by":"crossref","first-page":"2544","DOI":"10.1016\/S0040-4039(00)81976-0","volume":"24","author":"Hutchings M. G.","year":"1983","journal-title":"Tetrahedron Lett."},{"key":"ci950164cb00015\/ci950164cb00015_1","first-page":"564","volume":"559","author":"Gasteiger J.","year":"1984","journal-title":"J. Chem. Soc. Perkin Trans. 2"},{"key":"ci950164cb00016\/ci950164cb00016_1","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-642-93155-0","volume-title":"Pattern Recognition in Chemistry","author":"Varmuza K.","year":"1980"},{"key":"ci950164cb00017\/ci950164cb00017_1","first-page":"4984","volume":"26","author":"Hecht-Nielsen R","year":"1987","journal-title":"Applied Optics"},{"key":"ci950164cb00018\/ci950164cb00018_1","unstructured":"Zupan, J.; Gasteiger, J.Neural Networks for ChemistsAn Introduction; VCH:\u2009 Weinheim, 1993; p 55."},{"key":"ci950164cb00019\/ci950164cb00019_1","doi-asserted-by":"crossref","first-page":"536","DOI":"10.1002\/ange.19931050405","volume":"105","author":"Gasteiger J.","year":"1993","journal-title":"Angew. Chem."},{"key":"ci950164cb00020\/ci950164cb00020_1","doi-asserted-by":"crossref","first-page":"466","DOI":"10.1021\/ci00025a013","volume":"35","author":"Novi\u0107 J.","year":"1995","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci950164cb00021\/ci950164cb00021_1","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-642-88163-3","volume-title":"Self-Organisation and Associative Memory","author":"Kohonen T.","year":"1989","edition":"3"},{"key":"ci950164cb00022\/ci950164cb00022_1","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1007\/BF00337288","volume":"43","author":"Kohonen T","year":"1982","journal-title":"Biol. Cyb."},{"key":"ci950164cb00023\/ci950164cb00023_1","doi-asserted-by":"crossref","first-page":"265","DOI":"10.1002\/ange.19881000206","volume":"100","author":"Bremser W","year":"1988","journal-title":"Angew. Chem"},{"key":"ci950164cb00024\/ci950164cb00024_1","doi-asserted-by":"crossref","first-page":"9159","DOI":"10.1021\/ja00073a034","volume":"115","author":"Simon V.","year":"1993","journal-title":"J. Am. Chem. Soc."},{"key":"ci950164cb00025\/ci950164cb00025_1","volume-title":"available from MDL Information Systems","author":"Drug Data Report"},{"key":"ci950164cb00026\/ci950164cb00026_1","first-page":"68","volume":"53","author":"Dunn J. F.","year":"1981","journal-title":"J. Crin. Endocrin. Metab."},{"key":"ci950164cb00027\/ci950164cb00027_1","doi-asserted-by":"crossref","first-page":"6218","DOI":"10.1021\/bi00524a047","volume":"20","author":"Mickelson K. E.","year":"1981","journal-title":"Biochemistry"},{"key":"ci950164cb00028\/ci950164cb00028_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."},{"key":"ci950164cb00029\/ci950164cb00029_1","first-page":"996","volume":"26","author":"Good A. C.","year":"1993","journal-title":"J. Med. Chem."},{"key":"ci950164cb00032\/ci950164cb00032_1","doi-asserted-by":"crossref","first-page":"7775","DOI":"10.1021\/ja00134a023","volume":"117","author":"Wagener M.","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"ci950164cb00033\/ci950164cb00033_1","author":"Affolter C.","journal-title":"Mikrochim. Acta, in press."},{"key":"ci950164cb00034\/ci950164cb00034_1","volume-title":"Statistik f\u00fcr Sozialwissenschaftler","author":"Bortz J.","year":"1989"}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci950164c","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,10,8]],"date-time":"2021-10-08T12:39:28Z","timestamp":1633696768000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci950164c"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1996,1,1]]},"references-count":31,"journal-issue":{"issue":"2","published-print":{"date-parts":[[1996,1,1]]}},"alternative-id":["10.1021\/ci950164c"],"URL":"https:\/\/doi.org\/10.1021\/ci950164c","relation":{},"ISSN":["0095-2338"],"issn-type":[{"value":"0095-2338","type":"print"}],"subject":[],"published":{"date-parts":[[1996,1,1]]}}}