{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,16]],"date-time":"2026-05-16T09:11:06Z","timestamp":1778922666380,"version":"3.51.4"},"reference-count":55,"publisher":"American Chemical Society (ACS)","issue":"5","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2006,9,1]]},"DOI":"10.1021\/ci049657k","type":"journal-article","created":{"date-parts":[[2006,7,26]],"date-time":"2006-07-26T11:12:48Z","timestamp":1153912368000},"page":"1882-1890","source":"Crossref","is-referenced-by-count":11,"title":["Unsupervised 3D Ring Template Searching as an Ideas Generator for Scaffold Hopping:\u2009 Use of the LAMDA, RigFit, and Field-Based Similarity Search (FBSS) Methods"],"prefix":"10.1021","volume":"46","author":[{"given":"Martin","family":"Bohl","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bj\u00f6rn","family":"Loeprecht","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bernd","family":"Wendt","sequence":"additional","affiliation":[{"name":"Tripos Discovery Research Ltd., Tripos Discovery Research Centre, Bude-Stratton Business Park, Bude, Cornwall EX23 8LY, United Kingdom"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Trevor","family":"Heritage","sequence":"additional","affiliation":[{"name":"Tripos, Inc., 1699 South Hanley Road, St. Louis, Missouri 63144"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nicola J.","family":"Richmond","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Peter","family":"Willett","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2006,7,26]]},"reference":[{"key":"ci049657kb00001\/ci049657kb00001_1","doi-asserted-by":"crossref","first-page":"1740","DOI":"10.1021\/jm000003m","volume":"43","author":"Andrews K. M.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ci049657kb00002\/ci049657kb00002_1","doi-asserted-by":"crossref","first-page":"307","DOI":"10.1021\/ci990263g","volume":"40","author":"Schuffenhauer A.","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049657kb00003\/ci049657kb00003_1","doi-asserted-by":"crossref","first-page":"108","DOI":"10.1021\/ci0100806","volume":"42","author":"Sheridan R. P","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049657kb00004\/ci049657kb00004_1","doi-asserted-by":"crossref","first-page":"3933","DOI":"10.1021\/jm990159q","volume":"42","author":"Cramer R. D.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ci049657kb00005\/ci049657kb00005_1","doi-asserted-by":"crossref","first-page":"66","DOI":"10.1007\/BF00124349","volume":"8","author":"Lauri G.","year":"1994","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci049657kb00006\/ci049657kb00006_1","doi-asserted-by":"crossref","first-page":"2896","DOI":"10.1002\/(SICI)1521-3773(19991004)38:19<2894::AID-ANIE2894>3.0.CO;2-F","volume":"38","author":"Schneider G.","year":"1999","journal-title":"Angew. Chem., Int. Ed."},{"key":"ci049657kb00007\/ci049657kb00007_1","doi-asserted-by":"crossref","first-page":"738","DOI":"10.1021\/ci000463o","volume":"41","author":"Olender R.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049657kb00008\/ci049657kb00008_1","doi-asserted-by":"crossref","first-page":"597","DOI":"10.1002\/qsar.200290001","volume":"21","author":"Bohl M.","year":"2002","journal-title":"Quant. Struct.-Act. Relat."},{"key":"ci049657kb00009\/ci049657kb00009_1","volume-title":"Bornemouth, U. K., September 9\u221213","author":"Wagener M.","year":"2002"},{"key":"ci049657kb00010\/ci049657kb00010_1","first-page":"5320","volume":"45","author":"Xu J","year":"2002","journal-title":"J. Med. Chem."},{"key":"ci049657kb00011\/ci049657kb00011_1","doi-asserted-by":"crossref","first-page":"3274","DOI":"10.1021\/jm0300429","volume":"46","author":"Lewell X. Q.","year":"2003","journal-title":"J. Med. Chem."},{"key":"ci049657kb00012\/ci049657kb00012_1","first-page":"496","volume":"47","author":"Lloyd D. G.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ci049657kb00013\/ci049657kb00013_1","doi-asserted-by":"crossref","first-page":"6583","DOI":"10.1021\/jm049611i","volume":"47","author":"Bender A.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ci049657kb00014\/ci049657kb00014_1","first-page":"1718","volume":"44","author":"Bender A.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049657kb00015\/ci049657kb00015_1","doi-asserted-by":"crossref","first-page":"6159","DOI":"10.1021\/jm049654z","volume":"47","author":"Jenkins J. L.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ci049657kb00016\/ci049657kb00016_1","first-page":"6678","volume":"48","author":"Kho R.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ci049657kb00017\/ci049657kb00017_1","doi-asserted-by":"crossref","first-page":"1323","DOI":"10.1021\/ci049626p","volume":"45","author":"Ahlstr\u00f6m M. M.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ci049657kb00018\/ci049657kb00018_1","first-page":"1495","volume":"48","author":"Rush T. S.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ci049657kb00019\/ci049657kb00019_1","doi-asserted-by":"crossref","first-page":"3193","DOI":"10.1021\/jm049032d","volume":"48","author":"Wilkens S. J.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ci049657kb00020\/ci049657kb00020_1","first-page":"220","volume":"46","author":"Stiefl N.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ci049657kb00021\/ci049657kb00021_1","first-page":"1548","volume":"49","author":"Zhang Q.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ci049657kb00022\/ci049657kb00022_1","unstructured":"SYBYL and UNITY are registered trademarks of Tripos, Inc., 1699 South Hanley Road, St. Louis, MO 63144.http:\/\/www.tripos.com(accessed June 2006)."},{"key":"ci049657kb00023\/ci049657kb00023_1","volume-title":"http:\/\/www.biosolveit.de (accessed","author":"Flex IT","year":"2006"},{"key":"ci049657kb00024\/ci049657kb00024_1","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1023\/A:1007959729800","volume":"11","author":"Lemmen C.","year":"1997","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci049657kb00025\/ci049657kb00025_1","doi-asserted-by":"crossref","first-page":"4520","DOI":"10.1021\/jm981037l","volume":"41","author":"Lemmen C.","year":"1998","journal-title":"J. Med. Chem."},{"key":"ci049657kb00026\/ci049657kb00026_1","doi-asserted-by":"crossref","first-page":"502","DOI":"10.1023\/A:1008027706830","volume":"12","author":"Lemmen C.","year":"1998","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci049657kb00027\/ci049657kb00027_1","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1016\/j.jmgm.2004.04.004","volume":"23","author":"Richmond N. J.","year":"2004","journal-title":"J. Mol. Graphics Modell."},{"key":"ci049657kb00028\/ci049657kb00028_1","first-page":"167","volume":"36","author":"Wild D. J.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049657kb00029\/ci049657kb00029_1","unstructured":"Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, U. K. is at URLhttp:\/\/www.ccdc.cam.ac.uk\/(accessed June 2006)."},{"key":"ci049657kb00030\/ci049657kb00030_1","first-page":"388","volume":"58","author":"Allen F. H","year":"2002","journal-title":"Acta Crystallogr., Sect. B"},{"key":"ci049657kb00031\/ci049657kb00031_1","doi-asserted-by":"crossref","first-page":"397","DOI":"10.1107\/S0108768102003324","volume":"58","author":"Bruno I. J.","year":"2002","journal-title":"Acta Crystallogr., Sect. B"},{"key":"ci049657kb00032\/ci049657kb00032_1","doi-asserted-by":"crossref","first-page":"2893","DOI":"10.1021\/jm9602928","volume":"39","author":"Bemis G. W.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ci049657kb00033\/ci049657kb00033_1","doi-asserted-by":"crossref","first-page":"214","DOI":"10.1021\/ci00036a006","volume":"22","author":"Avidon V. V.","year":"1982","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049657kb00034\/ci049657kb00034_1","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1023\/A:1008068904628","volume":"12","author":"Rarey M.","year":"1998","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci049657kb00035\/ci049657kb00035_1","doi-asserted-by":"crossref","first-page":"520","DOI":"10.1023\/A:1011144622059","volume":"15","author":"Rarey M.","year":"2001","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci049657kb00036\/ci049657kb00036_1","doi-asserted-by":"crossref","first-page":"345","DOI":"10.1021\/ci025592e","volume":"43","author":"Gillet V. J.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049657kb00037\/ci049657kb00037_1","first-page":"501","volume":"44","author":"Rowley M.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ci049657kb00038\/ci049657kb00038_1","first-page":"1614","volume":"44","author":"Rowley M.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ci049657kb00039\/ci049657kb00039_1","first-page":"748","volume":"20","author":"Halgren T. A","year":"1999","journal-title":"J. Comput. Chem."},{"key":"ci049657kb00040\/ci049657kb00040_1","first-page":"3909","volume":"107","author":"Dewar M. J. S.","year":"1985","journal-title":"J. Am. Chem. Soc."},{"key":"ci049657kb00041\/ci049657kb00041_1","first-page":"155","volume-title":"Molecular Structure and 1890 Biological Activity of Steroids","author":"Bohl M.","year":"1992"},{"key":"ci049657kb00042\/ci049657kb00042_1","doi-asserted-by":"crossref","first-page":"796","DOI":"10.1016\/S0223-5234(00)00168-9","volume":"35","author":"Bursi R.","year":"2000","journal-title":"Eur. J. Med. Chem."},{"key":"ci049657kb00043\/ci049657kb00043_1","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1016\/0263-7855(89)80015-3","volume":"7","author":"Bohl M.","year":"1989","journal-title":"J. Mol. Graphics"},{"key":"ci049657kb00044\/ci049657kb00044_1","first-page":"2522","volume":"44","author":"Van der Mey M.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ci049657kb00045\/ci049657kb00045_1","first-page":"2535","volume":"44","author":"Van der Mey M.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ci049657kb00046\/ci049657kb00046_1","first-page":"2525","volume":"45","author":"Van der Mey M.","year":"2002","journal-title":"vivo Antiinflammatory Activity of a New Series of N-Substituted cis-Tetra- and cis-Hexahydrophthalazinones. J. Med. Chem."},{"key":"ci049657kb00047\/ci049657kb00047_1","first-page":"2533","volume":"45","author":"Van der Mey M.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ci049657kb00048\/ci049657kb00048_1","doi-asserted-by":"crossref","first-page":"4035","DOI":"10.1021\/jm981012m","volume":"41","author":"Crespo M. I.","year":"1998","journal-title":"J. Med. Chem."},{"key":"ci049657kb00049\/ci049657kb00049_1","doi-asserted-by":"crossref","first-page":"522","DOI":"10.1109\/34.993558","volume":"24","author":"Belongie S.","year":"2002","journal-title":"IEEE Trans. Patt. Anal. Machine Intell."},{"key":"ci049657kb00050\/ci049657kb00050_1","doi-asserted-by":"crossref","first-page":"232","DOI":"10.1023\/A:1008194019144","volume":"14","author":"Lemmen C.","year":"2000","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci049657kb00051\/ci049657kb00051_1","doi-asserted-by":"crossref","first-page":"584","DOI":"10.1021\/ci9501047","volume":"36","author":"Brown R. D.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049657kb00052\/ci049657kb00052_1","doi-asserted-by":"crossref","first-page":"1229","DOI":"10.1021\/jm960352+","volume":"40","author":"Matter H","year":"1997","journal-title":"J. Med. Chem."},{"key":"ci049657kb00053\/ci049657kb00053_1","doi-asserted-by":"crossref","first-page":"996","DOI":"10.1021\/ci9800211","volume":"38","author":"Willett P.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049657kb00054\/ci049657kb00054_1","unstructured":"The World Drug Alert database is produced by Thomson\/Derwent and can be found at URLhttp:\/\/thomsonderwent.com\/products\/pca\/worlddrugalerts(accessed Sep 2005)."},{"key":"ci049657kb00055\/ci049657kb00055_1","first-page":"492","volume":"31","author":"Duax W. L.","year":"1988","journal-title":"J. Steroid Biochem."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci049657k","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,23]],"date-time":"2023-03-23T23:32:32Z","timestamp":1679614352000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci049657k"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2006,7,26]]},"references-count":55,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2006,9,1]]}},"alternative-id":["10.1021\/ci049657k"],"URL":"https:\/\/doi.org\/10.1021\/ci049657k","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2006,7,26]]}}}