{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T03:26:33Z","timestamp":1788492393895,"version":"build-2803163510"},"reference-count":42,"publisher":"Springer Science and Business Media LLC","issue":"9","license":[{"start":{"date-parts":[[2007,12,6]],"date-time":"2007-12-06T00:00:00Z","timestamp":1196899200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2008,9]]},"DOI":"10.1007\/s10822-007-9156-5","type":"journal-article","created":{"date-parts":[[2007,12,6]],"date-time":"2007-12-06T15:58:38Z","timestamp":1196956718000},"page":"681-691","source":"Crossref","is-referenced-by-count":18,"title":["A knowledge-based approach to generating diverse but energetically representative ensembles of ligand conformers"],"prefix":"10.1007","volume":"22","author":[{"given":"Roman J.","family":"Dorfman","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Karl M.","family":"Smith","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Brian B.","family":"Masek","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Robert D.","family":"Clark","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2007,12,6]]},"reference":[{"key":"9156_CR1","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1002\/jcc.540160205","volume":"16","author":"A Smellie","year":"1995","unstructured":"Smellie A, Teig SL, Towbin P (1995) J Comp Chem 16:171\u2013187","journal-title":"J Comp Chem"},{"key":"9156_CR2","unstructured":"Cato SJ (2000) In: G\u00fcner O (ed) Pharmacophore perception, development, use in drug design. International University Line, La Jolla CA, pp 107\u2013125"},{"key":"9156_CR3","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/S0166-1280(96)04565-4","volume":"370","author":"DD Beusen","year":"1996","unstructured":"Beusen DD, Shands EFB, Karasek SF, Marshall GR, Dammkoehler RA (1996) J Mol Struct: Theochem 370:157\u2013171","journal-title":"J Mol Struct: Theochem"},{"key":"9156_CR4","doi-asserted-by":"crossref","first-page":"1000","DOI":"10.1021\/ci00020a039","volume":"34","author":"J Sadowski","year":"1994","unstructured":"Sadowski J, Gasteiger J, Klebe G (1994) J Chem Inf Comput Sci 34:1000\u20131008","journal-title":"J Chem Inf Comput Sci"},{"key":"9156_CR5","doi-asserted-by":"crossref","first-page":"505","DOI":"10.1002\/jcc.540130412","volume":"13","author":"EC Meng","year":"1992","unstructured":"Meng EC, Shoichet BK, Kuntz ID (1992) J Comp Chem 13:505\u2013524","journal-title":"J Comp Chem"},{"key":"9156_CR6","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1016\/S1093-3263(02)00164-X","volume":"21","author":"CM Venkatachalam","year":"2003","unstructured":"Venkatachalam CM, Jiang X, Oldfield T, Waldman M (2003) J Mol Graph Model 21:289\u2013307","journal-title":"J Mol Graph Model"},{"key":"9156_CR7","doi-asserted-by":"crossref","first-page":"1739","DOI":"10.1021\/jm0306430","volume":"47","author":"RA Friesner","year":"2004","unstructured":"Friesner RA, Banks JL, Murphy RB, Halgren TA, Klicic JJ, Mainz DT, Repasky MP, Knoll EH, Shelley M, Perry JK, Shaw DE, Francis P, Shenkin PS (2004) J Med Chem 47:1739\u20131749","journal-title":"J Med Chem"},{"key":"9156_CR8","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1006\/jmbi.1996.0897","volume":"267","author":"G. Jones","year":"1997","unstructured":"Jones G, Willett P, Glen RC, Leach AR, Taylor R (1997) J Mol Biol 267:727\u2013748","journal-title":"J Mol Biol"},{"key":"9156_CR9","doi-asserted-by":"crossref","first-page":"532","DOI":"10.1007\/BF00124324","volume":"9","author":"G Jones","year":"1995","unstructured":"Jones G, Willett P, Glen RC (1995) J Comput-Aided Mol Des 9: 532\u2013549","journal-title":"J Comput-Aided Mol Des"},{"key":"9156_CR10","doi-asserted-by":"crossref","first-page":"190","DOI":"10.1021\/ci00017a025","volume":"34","author":"T Hurst","year":"1994","unstructured":"Hurst T (1994) J Chem Inf Comput Sci 34:190\u2013196","journal-title":"J Chem Inf Comput Sci"},{"key":"9156_CR11","doi-asserted-by":"crossref","first-page":"499","DOI":"10.1021\/jm020406h","volume":"46","author":"AN Jain","year":"2003","unstructured":"Jain AN (2003) J Med Chem 46:499\u2013511","journal-title":"J Med Chem"},{"key":"9156_CR12","doi-asserted-by":"crossref","first-page":"285","DOI":"10.1021\/ci00024a018","volume":"35","author":"A Smellie","year":"1995","unstructured":"Smellie A, Kahn SD, Teig SL (1995) J Chem Inf Comput Sci 35:285\u2013294","journal-title":"J Chem Inf Comput Sci"},{"key":"9156_CR13","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1007\/BF00141577","volume":"7","author":"YC Martin","year":"1993","unstructured":"Martin YC, Bures MG, Danaher EA, DeLazzer J, Lico I, Pavlik PA (1993) J Comput-Aided Mol Des 7:83\u2013102","journal-title":"J Comput-Aided Mol Des"},{"key":"9156_CR14","doi-asserted-by":"crossref","first-page":"295","DOI":"10.1021\/ci00024a019","volume":"35","author":"A Smellie","year":"1995","unstructured":"Smellie A, Kahn SD, Teig SL (1995) J Chem Inf Comput Sci 35:295\u2013304","journal-title":"J Chem Inf Comput Sci"},{"key":"9156_CR15","unstructured":"CONFORT\u00ae was developed by R.S. Pearlman and R. Balducci at the University of Texas, Austin, and is distributed by Tripos International, 1699 S. Hanley Rd., St. Louis MO 63144 USA ( http:\/\/www.tripos.com )"},{"key":"9156_CR16","unstructured":"SYBYL\u00ae and GALAHAD\u2122 are distributed by Tripos International, 1699 S Hanley Rd, St. Louis MO 63144 USA ( http:\/\/www.tripos.com )"},{"key":"9156_CR17","unstructured":"OMEGA is a product of OpenEye Science Software, 3600 Cerrillos Road Suite 1107, Santa Fe NM 87508 USA ( http:\/\/www.eyesopen.com )"},{"key":"9156_CR18","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1023\/A:1008055202136","volume":"6","author":"M Vieth","year":"1998","unstructured":"Vieth M, Hirst JD, Brooks CL III (1998) J Comput-Aided Mol Des 6:563\u2013572","journal-title":"J Comput-Aided Mol Des"},{"key":"9156_CR19","doi-asserted-by":"crossref","first-page":"2499","DOI":"10.1021\/jm030563w","volume":"47","author":"E Perola","year":"2004","unstructured":"Perola E, Charifson PS (2004) J Med Chem 47:2499\u20132510","journal-title":"J Med Chem"},{"key":"9156_CR20","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1023\/A:1008007507641","volume":"12","author":"J Bostr\u00f6m","year":"1998","unstructured":"Bostr\u00f6m J, Norrby P-O, Liljefors T (1998) J Comput-Aided Mol Des 12:383\u2013396","journal-title":"J Comput-Aided Mol Des"},{"key":"9156_CR21","doi-asserted-by":"crossref","first-page":"1137","DOI":"10.1023\/A:1015930826903","volume":"15","author":"J Bostr\u00f6m","year":"2001","unstructured":"Bostr\u00f6m J (2001) J Comp-Aided Mol Des 15:1137\u20131152","journal-title":"J Comp-Aided Mol Des"},{"key":"9156_CR22","doi-asserted-by":"crossref","first-page":"1862","DOI":"10.1021\/ci0502193","volume":"46","author":"A Strizhev","year":"2006","unstructured":"Strizhev A, Wolohan P, Choi S, Abrahamian E, Clark RD (2006) J Chem Inf Model 46:1862\u20131870","journal-title":"J Chem Inf Model"},{"key":"9156_CR23","unstructured":"KBProf and KBConf are trademarks of Tripos L.P"},{"key":"9156_CR24","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1002\/prot.10232","volume":"49","author":"JW Nissink","year":"2002","unstructured":"Nissink JW, Murray C, Hartshorn M, Verdonk ML, Cole JC, Taylor R (2002) Proteins 49:457\u2013471","journal-title":"Proteins"},{"key":"9156_CR25","doi-asserted-by":"crossref","first-page":"71","DOI":"10.1021\/ci960109j","volume":"37","author":"S Ash","year":"1997","unstructured":"Ash S, Cline MA, Homer RW, Hurst T, Smith GB (1997) J Chem Inf Comput Sci 37:71\u201379","journal-title":"J Chem Inf Comput Sci"},{"key":"9156_CR26","unstructured":"Homer RW, Clark RD, Hurst T, Jilek RJ, Swanson: SYBYL Line Notation (SLN): a single notation to represent chemical structures, queries, reactions, virtual libraries (manuscript in preparation)"},{"key":"9156_CR27","unstructured":"For details, see http:\/\/www.tripos.com\/mol2\/atom_types.html"},{"key":"9156_CR28","unstructured":"LeadQuest\u00ae is a available from Tripos Discovery Research Centre, Bude-Stratton Business Park, Bude Cornwall EX23 BLY UK ( http:\/\/www.leadquest.com )"},{"key":"9156_CR29","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<490::AID-JCC1>3.0.CO;2-P","volume":"17","author":"TA Halgren","year":"1996","unstructured":"Halgren TA (1996) J Comp Chem 17:490\u2013641","journal-title":"J Comp Chem"},{"key":"9156_CR30","doi-asserted-by":"crossref","first-page":"720","DOI":"10.1002\/(SICI)1096-987X(199905)20:7<720::AID-JCC7>3.0.CO;2-X","volume":"20","author":"TA Halgren","year":"1999","unstructured":"Halgren TA (1999) J Comp Chem 20:720\u2013748","journal-title":"J Comp Chem"},{"key":"9156_CR31","doi-asserted-by":"crossref","first-page":"639","DOI":"10.1021\/ci00010a009","volume":"32","author":"Y Takahashi","year":"1992","unstructured":"Takahashi Y, Sukekawa M, Sasaki S-I (1992) J Chem Inf Comput Sci 32:639\u2013643","journal-title":"J Chem Inf Comput Sci"},{"key":"9156_CR32","doi-asserted-by":"crossref","first-page":"338","DOI":"10.1021\/ci025592e","volume":"43","author":"VJ Gillet","year":"2003","unstructured":"Gillet VJ, Willett P, Bradshaw J (2003) J Chem Inf Comput Sci 43:338\u2013345","journal-title":"J Chem Inf Comput Sci"},{"key":"9156_CR33","doi-asserted-by":"crossref","first-page":"471","DOI":"10.1023\/A:1008068904628","volume":"12","author":"M Rarey","year":"1998","unstructured":"Rarey M, Dixon JS (1998) J Comput-Aided Mol Des 12:471\u2013490","journal-title":"J Comput-Aided Mol Des"},{"key":"9156_CR34","doi-asserted-by":"crossref","unstructured":"Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE (2000) Nucl Acids Res 28:235\u2013242 ( http:\/\/www.rcsb.org\/pdb )","DOI":"10.1093\/nar\/28.1.235"},{"key":"9156_CR35","unstructured":"http:\/\/www.ebi.ac.uk\/thornton-srv\/databases\/pdbsum\/index.html"},{"key":"9156_CR36","unstructured":"CONCORD\u00ae was developed by R.S. Pearlman, A. Rusinko, J.M. Skell and R. Baducci at the University of Texas, Austin, and is distributed exclusively by Tripos International, 1699 S. Hanley Rd., St. Louis MO 63144"},{"key":"9156_CR37","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1016\/S1093-3263(02)00204-8","volume":"21","author":"J Bostr\u00f6m","year":"2001","unstructured":"Bostr\u00f6m J, Greenwood JR, Gottfries J (2001) J Mol Graph Model 21:449\u2013462","journal-title":"J Mol Graph Model"},{"key":"9156_CR38","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1023\/A:1007907728892","volume":"11","author":"C McMartin","year":"1997","unstructured":"McMartin C, Bohacek R (1997) J Comput-Aided Mol Des 11:333\u2013344","journal-title":"J Comput-Aided Mol Des"},{"key":"9156_CR39","doi-asserted-by":"crossref","first-page":"1848","DOI":"10.1021\/ci060084g","volume":"46","author":"J Kirchmair","year":"2006","unstructured":"Kirchmair J, Wolber G, Laggner C, Langer T (2006) J Chem Inf Model 46:1848\u20131861","journal-title":"J Chem Inf Model"},{"key":"9156_CR40","doi-asserted-by":"crossref","first-page":"2305","DOI":"10.1021\/ci060042s","volume":"46","author":"J Sadowski","year":"2006","unstructured":"Sadowski J, Bostr\u00f6m J (2006) J Chem Inf Model 46:2305\u20132309","journal-title":"J Chem Inf Model"},{"key":"9156_CR41","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1007\/BF00123667","volume":"8","author":"G Klebe","year":"1994","unstructured":"Klebe G, Mietzner T (1994) J Comput-Aided Mol Des 8:583\u2013606","journal-title":"J Comput-Aided Mol Des"},{"key":"9156_CR42","doi-asserted-by":"crossref","first-page":"659","DOI":"10.1021\/jm00004a012","volume":"38","author":"SR Krystek Jr","year":"1995","unstructured":"Krystek SR Jr, Hunt JT, Stein PD, Stouch TR (1995) J Med Chem 38:659\u2013668","journal-title":"J Med Chem"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-007-9156-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-007-9156-5\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-007-9156-5","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,5,31]],"date-time":"2019-05-31T01:22:57Z","timestamp":1559265777000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-007-9156-5"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2007,12,6]]},"references-count":42,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2008,9]]}},"alternative-id":["9156"],"URL":"https:\/\/doi.org\/10.1007\/s10822-007-9156-5","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2007,12,6]]}}}