{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,11]],"date-time":"2025-11-11T12:30:36Z","timestamp":1762864236549},"reference-count":20,"publisher":"American Chemical Society (ACS)","issue":"6","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[1996,1,1]]},"DOI":"10.1021\/ci960346m","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T06:00:31Z","timestamp":1027663231000},"page":"1205-1213","source":"Crossref","is-referenced-by-count":123,"title":["Locating Biologically Active Compounds in Medium-Sized Heterogeneous Datasets by Topological Autocorrelation Vectors:\u2009 Dopamine and Benzodiazepine Agonists"],"prefix":"10.1021","volume":"36","author":[{"given":"Henri","family":"Bauknecht","sequence":"first","affiliation":[{"name":"Institut f\u00fcr Parallele und Verteilte H\u00f6chstleistungsrechner (IPVR), Universit\u00e4t Stuttgart, D-70565 Stuttgart, Germany, and Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, D-91052 Erlangen, Germany"}]},{"given":"Andreas","family":"Zell","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Parallele und Verteilte H\u00f6chstleistungsrechner (IPVR), Universit\u00e4t Stuttgart, D-70565 Stuttgart, Germany, and Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, D-91052 Erlangen, Germany"}]},{"given":"Harald","family":"Bayer","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Parallele und Verteilte H\u00f6chstleistungsrechner (IPVR), Universit\u00e4t Stuttgart, D-70565 Stuttgart, Germany, and Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, D-91052 Erlangen, Germany"}]},{"given":"Paul","family":"Levi","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Parallele und Verteilte H\u00f6chstleistungsrechner (IPVR), Universit\u00e4t Stuttgart, D-70565 Stuttgart, Germany, and Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, D-91052 Erlangen, Germany"}]},{"given":"Markus","family":"Wagener","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Parallele und Verteilte H\u00f6chstleistungsrechner (IPVR), Universit\u00e4t Stuttgart, D-70565 Stuttgart, Germany, and Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, D-91052 Erlangen, Germany"}]},{"given":"Jens","family":"Sadowski","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Parallele und Verteilte H\u00f6chstleistungsrechner (IPVR), Universit\u00e4t Stuttgart, D-70565 Stuttgart, Germany, and Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, D-91052 Erlangen, Germany"}]},{"given":"Johann","family":"Gasteiger","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Parallele und Verteilte H\u00f6chstleistungsrechner (IPVR), Universit\u00e4t Stuttgart, D-70565 Stuttgart, Germany, and Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, D-91052 Erlangen, Germany"}]}],"member":"316","published-online":{"date-parts":[[1996,11,21]]},"reference":[{"key":"ci960346mb00001\/ci960346mb00001_1","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1002\/cem.1180010303","volume":"1","author":"Willett P","year":"1987","journal-title":"J. Chemometrics"},{"key":"ci960346mb00002\/ci960346mb00002_1","first-page":"360","volume":"4","author":"Moreau G.","year":"1980","journal-title":"Nouv. J. Chim."},{"key":"ci960346mb00003\/ci960346mb00003_1","first-page":"764","volume":"4","author":"Moreau G.","year":"1980","journal-title":"Nouv. J. Chim."},{"key":"ci960346mb00004\/ci960346mb00004_1","first-page":"582","volume":"6","author":"Zakarya D.","year":"1993","journal-title":"J. Phys. Org. Chem."},{"key":"ci960346mb00005\/ci960346mb00005_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":"ci960346mb00006\/ci960346mb00006_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":"ci960346mb00007\/ci960346mb00007_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":"ci960346mb00008\/ci960346mb00008_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":"ci960346mb00009\/ci960346mb00009_1","first-page":"564","volume":"559","author":"Gasteiger J.","year":"1984","journal-title":"J. Chem. Soc., Perkin Trans. 2"},{"key":"ci960346mb00010\/ci960346mb00010_1","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1007\/BF00337288","volume":"43","author":"Kohonen T.","year":"1982","journal-title":"Biol. Cybern."},{"key":"ci960346mb00011\/ci960346mb00011_1","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-642-88163-3","volume-title":"Self-Organization and Associative Memory","author":"Kohonen T.","year":"1989","edition":"3"},{"key":"ci960346mb00012\/ci960346mb00012_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":"ci960346mb00013\/ci960346mb00013_1","volume-title":"Neural Networks for Chemists:\u2009 An Introduction","author":"Zupan J.","year":"1993"},{"key":"ci960346mb00014\/ci960346mb00014_1","volume-title":"Simulation neuronaler Netze","author":"Zell A.","year":"1994"},{"key":"ci960346mb00015\/ci960346mb00015_1","doi-asserted-by":"crossref","first-page":"4620","DOI":"10.1021\/ja00090a009","volume":"116","author":"Gasteiger J.","year":"1994","journal-title":"J. Am. Chem. Soc."},{"key":"ci960346mb00016\/ci960346mb00016_1","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1016\/0263-7855(94)80073-1","volume":"12","author":"Gasteiger J.","year":"1994","journal-title":"J. Mol. Graphics"},{"key":"ci960346mb00017\/ci960346mb00017_1","doi-asserted-by":"crossref","first-page":"674","DOI":"10.1002\/ange.19941060610","volume":"106","author":"Gasteiger J.","year":"1994","journal-title":"Angew. Chem."},{"key":"ci960346mb00018\/ci960346mb00018_1","doi-asserted-by":"crossref","first-page":"102","DOI":"10.1007\/BF00141577","volume":"7","author":"Martin Y. C.","year":"1993","journal-title":"J. Comput.-Aided Mol. Design"},{"key":"ci960346mb00020\/ci960346mb00020_1","unstructured":"Janssen Chimica catalogue (now Acros Organics); version 1989."},{"key":"ci960346mb00021\/ci960346mb00021_1","volume-title":"KNet User Manual","author":"Bayer H."}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci960346m","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,24]],"date-time":"2023-03-24T01:32:22Z","timestamp":1679621542000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci960346m"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1996,1,1]]},"references-count":20,"journal-issue":{"issue":"6","published-print":{"date-parts":[[1996,1,1]]}},"alternative-id":["10.1021\/ci960346m"],"URL":"https:\/\/doi.org\/10.1021\/ci960346m","relation":{},"ISSN":["0095-2338","1520-5142"],"issn-type":[{"value":"0095-2338","type":"print"},{"value":"1520-5142","type":"electronic"}],"subject":[],"published":{"date-parts":[[1996,1,1]]}}}