{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,14]],"date-time":"2026-03-14T11:42:35Z","timestamp":1773488555685,"version":"3.50.1"},"reference-count":45,"publisher":"Springer Science and Business Media LLC","issue":"8","license":[{"start":{"date-parts":[[2009,5,7]],"date-time":"2009-05-07T00:00:00Z","timestamp":1241654400000},"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":[[2009,8]]},"DOI":"10.1007\/s10822-009-9268-1","type":"journal-article","created":{"date-parts":[[2009,5,6]],"date-time":"2009-05-06T08:38:39Z","timestamp":1241599119000},"page":"541-554","source":"Crossref","is-referenced-by-count":146,"title":["Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation"],"prefix":"10.1007","volume":"23","author":[{"given":"Kathryn","family":"Loving","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Noeris K.","family":"Salam","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Woody","family":"Sherman","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2009,5,7]]},"reference":[{"key":"9268_CR1","doi-asserted-by":"crossref","first-page":"3463","DOI":"10.1021\/jm040031v","volume":"47","author":"DA Erlanson","year":"2004","unstructured":"Erlanson DA, McDowell RS, O\u2019Brien T (2004) J Med Chem 47:3463. doi: 10.1021\/jm040031v","journal-title":"J Med Chem"},{"key":"9268_CR2","doi-asserted-by":"crossref","first-page":"2664","DOI":"10.1021\/jm000017s","volume":"43","author":"H-J Boehm","year":"2000","unstructured":"Boehm H-J, Boehringer M, Bur D, Gmuender H, Huber W, Klaus W, Kostrewa D, Kuehne H, Luebbers T, Meunier-Keller N, Mueller F (2000) J Med Chem 43:2664. doi: 10.1021\/jm000017s","journal-title":"J Med Chem"},{"key":"9268_CR3","doi-asserted-by":"crossref","first-page":"301","DOI":"10.2174\/1389557043487385","volume":"4","author":"A Gill","year":"2004","unstructured":"Gill A (2004) Mini Rev Med Chem 4:301. doi: 10.2174\/1389557043487385","journal-title":"Mini Rev Med Chem"},{"key":"9268_CR4","doi-asserted-by":"crossref","first-page":"201","DOI":"10.1038\/nbt1059","volume":"23","author":"GL Card","year":"2005","unstructured":"Card GL, Blasdel L, England BP, Zhang C, Suzuki Y, Gillette S, Fong D, Ibrahim PN, Artis DR, Bollag G, Milburn MV, Kim S-H, Schlessinger J, Zhang KYJ (2005) Nat Biotechnol 23:201. doi: 10.1038\/nbt1059","journal-title":"Nat Biotechnol"},{"key":"9268_CR5","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1021\/jm0495778","volume":"48","author":"MJ Hartshorn","year":"2005","unstructured":"Hartshorn MJ, Murray CW, Cleasby A, Frederickson M, Tickle IJ, Jhoti H (2005) J Med Chem 48:403. doi: 10.1021\/jm0495778","journal-title":"J Med Chem"},{"key":"9268_CR6","doi-asserted-by":"crossref","first-page":"1105","DOI":"10.1038\/80319","volume":"18","author":"VL Nienaber","year":"2000","unstructured":"Nienaber VL, Richardson PL, Klighofer V, Bouska JJ, Giranda VL, Greer J (2000) Nat Biotechnol 18:1105. doi: 10.1038\/80319","journal-title":"Nat Biotechnol"},{"key":"9268_CR7","doi-asserted-by":"crossref","first-page":"4632","DOI":"10.1021\/ja042984o","volume":"127","author":"D Tondi","year":"2005","unstructured":"Tondi D, Morandi F, Bonnet R, Costi MP, Shoichet BK (2005) J Am Chem Soc 127:4632. doi: 10.1021\/ja042984o","journal-title":"J Am Chem Soc"},{"key":"9268_CR8","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1038\/nrd2220","volume":"6","author":"PJ Hajduk","year":"2007","unstructured":"Hajduk PJ, Greer J (2007) Nat Rev Drug Discov 6:211. doi: 10.1038\/nrd2220","journal-title":"Nat Rev Drug Discov"},{"key":"9268_CR9","doi-asserted-by":"crossref","first-page":"1528","DOI":"10.1002\/ange.200462457","volume":"117","author":"HB Tobias Fink","year":"2005","unstructured":"Tobias Fink HB, Reymond J (2005) Angew Chem 117:1528. doi: 10.1002\/ange.200462457","journal-title":"Angew Chem"},{"key":"9268_CR10","doi-asserted-by":"crossref","first-page":"229","DOI":"10.1021\/jm00135a001","volume":"24","author":"YC Martin","year":"1981","unstructured":"Martin YC (1981) J Med Chem 24:229. doi: 10.1021\/jm00135a001","journal-title":"J Med Chem"},{"key":"9268_CR11","doi-asserted-by":"crossref","first-page":"720","DOI":"10.1038\/nchembio831","volume":"2","author":"K Babaoglu","year":"2006","unstructured":"Babaoglu K, Shoichet BK (2006) Nat Chem Biol 2:720. doi: 10.1038\/nchembio831","journal-title":"Nat Chem Biol"},{"key":"9268_CR12","doi-asserted-by":"crossref","first-page":"534","DOI":"10.1021\/jm050540c","volume":"49","author":"W Sherman","year":"2006","unstructured":"Sherman W, Day T, Jacobson MP, Friesner RA, Farid R (2006) J Med Chem 49:534. doi: 10.1021\/jm050540c","journal-title":"J Med Chem"},{"key":"9268_CR13","doi-asserted-by":"crossref","first-page":"5885","DOI":"10.1021\/jm050138y","volume":"49","author":"N Moitessier","year":"2006","unstructured":"Moitessier N, Therrien E, Hanessian S (2006) J Med Chem 49:5885","journal-title":"J Med Chem"},{"key":"9268_CR14","doi-asserted-by":"crossref","first-page":"6507","DOI":"10.1021\/jm070593p","volume":"50","author":"SB Nabuurs","year":"2007","unstructured":"Nabuurs SB, Wagener M, de Vlieg J (2007) J Med Chem 50:6507","journal-title":"J Med Chem"},{"key":"9268_CR15","doi-asserted-by":"crossref","first-page":"1599","DOI":"10.1021\/ci7000346","volume":"47","author":"Z Zhou","year":"2007","unstructured":"Zhou Z, Felts AK, Friesner RA, Levy RM (2007) J Chem Inf Model 47:1599","journal-title":"J Chem Inf Model"},{"key":"9268_CR16","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1002\/prot.20088","volume":"56","author":"E Perola","year":"2004","unstructured":"Perola E, Walters WP, Charifson PS (2004) Proteins 56:235","journal-title":"Proteins"},{"key":"9268_CR17","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1021\/ci600342e","volume":"47","author":"G Marcou","year":"2007","unstructured":"Marcou G, Rognan D (2007) J Chem Inf Model 47:195","journal-title":"J Chem Inf Model"},{"key":"9268_CR18","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1002\/prot.20497","volume":"60","author":"JC Cole","year":"2005","unstructured":"Cole JC, Murray CW, Nissink JW, Taylor RD, Taylor R (2005) Proteins 60:325","journal-title":"Proteins"},{"key":"9268_CR19","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1021\/jm030331x","volume":"47","author":"Z Deng","year":"2004","unstructured":"Deng Z, Chuaqui C, Singh J (2004) J Med Chem 47:337","journal-title":"J Med Chem"},{"key":"9268_CR20","doi-asserted-by":"crossref","first-page":"1411","DOI":"10.1021\/ci800084x","volume":"48","author":"D Yusuf","year":"2008","unstructured":"Yusuf D, Davis AM, Kleywegt GJ, Schmitt S (2008) J Chem Inf Model 48:1411","journal-title":"J Chem Inf Model"},{"key":"9268_CR21","doi-asserted-by":"crossref","first-page":"6177","DOI":"10.1021\/jm051256o","volume":"49","author":"RA Friesner","year":"2006","unstructured":"Friesner RA, Murphy RB, Repasky MP, Frye LL, Greenwood JR, Halgren TA, Sanschagrin PC, Mainz DT (2006) J Med Chem 49:6177","journal-title":"J Med Chem"},{"key":"9268_CR22","unstructured":"Schr\u00f6dinger Fragment Library (2008) Schr\u00f6dinger, Inc. http:\/\/www.schrodinger.com\/ProductInfo.php?mID=6&sID=6&cID=53"},{"key":"9268_CR23","first-page":"7","volume":"39","author":"GWM Bemis","year":"1996","unstructured":"Bemis GWM, Murcko MA (1996) J Med Chem 39:7","journal-title":"J Med Chem"},{"key":"9268_CR24","doi-asserted-by":"crossref","first-page":"755","DOI":"10.1016\/S1074-5521(00)80022-8","volume":"6","author":"J Fejzo","year":"1999","unstructured":"Fejzo J, Lepre CA, Peng JW, Bemis GW, Ajay, Murcko MA, Moore JM (1999) Chem Biol 6:755","journal-title":"Chem Biol"},{"key":"9268_CR25","doi-asserted-by":"crossref","first-page":"631","DOI":"10.2174\/1386207023329941","volume":"5","author":"JR Huth","year":"2002","unstructured":"Huth JR, Sun C (2002) Comb Chem High Throughput Screen 5:631","journal-title":"Comb Chem High Throughput Screen"},{"key":"9268_CR26","doi-asserted-by":"crossref","first-page":"3443","DOI":"10.1021\/jm000164q","volume":"43","author":"PJ Hajduk","year":"2000","unstructured":"Hajduk PJ, Bures M, Praestgaard J, Fesik SW (2000) J Med Chem 43:3443","journal-title":"J Med Chem"},{"key":"9268_CR27","doi-asserted-by":"crossref","first-page":"11","DOI":"10.2174\/1568026033392606","volume":"3","author":"E Jacoby","year":"2003","unstructured":"Jacoby E, Davies J, Blommers MJJ (2003) Curr Top Med Chem 3:11","journal-title":"Curr Top Med Chem"},{"key":"9268_CR28","unstructured":"Maestro v8.5, Schr\u00f6dinger, Inc.: Portland, OR"},{"key":"9268_CR29","unstructured":"Impact v5.0, Schr\u00f6dinger, Inc.: Portland, OR"},{"key":"9268_CR30","unstructured":"LigPrep v2.2, Schr\u00f6dinger, Inc.: Portland, OR"},{"key":"9268_CR31","unstructured":"Epik v1.6, Schr\u00f6dinger, Inc.: Portland, OR"},{"key":"9268_CR32","unstructured":"Glide v5.0, Schr\u00f6dinger, Inc.: Portland, OR"},{"key":"9268_CR33","doi-asserted-by":"crossref","first-page":"9997","DOI":"10.1073\/pnas.96.18.9997","volume":"96","author":"ID Kuntz","year":"1999","unstructured":"Kuntz ID, Chen K, Sharp KA, Kollman PA (1999) Proc Natl Acad Sci USA 96:9997","journal-title":"Proc Natl Acad Sci USA"},{"key":"9268_CR34","unstructured":"Volume_cluster.py from the Schr\u00f6dinger ScriptCenter (2008) Schr\u00f6dinger, Inc. http:\/\/www.schrodinger.com\/ScriptCenter.php"},{"key":"9268_CR35","unstructured":"Phase v3.0, Schr\u00f6dinger, Inc.: Portland, OR"},{"key":"9268_CR36","doi-asserted-by":"crossref","first-page":"425","DOI":"10.1023\/A:1007996124545","volume":"11","author":"MD Eldridge","year":"1997","unstructured":"Eldridge MD, Murray CW, Auton TR, Paolini GV, Mee RP (1997) J Comput-Aided Mol Des 11:425","journal-title":"J Comput-Aided Mol Des"},{"key":"9268_CR37","doi-asserted-by":"crossref","first-page":"1750","DOI":"10.1021\/jm030644s","volume":"47","author":"TA Halgren","year":"2004","unstructured":"Halgren TA, Murphy RB, Friesner RA, Beard HS, Frye LL, Pollard WT, Banks JL (2004) J Med Chem 47:1750","journal-title":"J Med Chem"},{"key":"9268_CR38","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","journal-title":"J Med Chem"},{"key":"9268_CR39","first-page":"12","volume":"39","author":"Z Wang","year":"1998","unstructured":"Wang Z, Canagarajah BJ, Boehm JC, Kassisa S, Cobb MH, Young PR, Abdel-Meguid S, Adams JL, Goldsmith EJ (1998) Structure\u00a039:12","journal-title":"Structure"},{"key":"9268_CR40","doi-asserted-by":"crossref","first-page":"647","DOI":"10.1007\/s10822-006-9087-6","volume":"20","author":"S Dixon","year":"2006","unstructured":"Dixon S, Smondyrev A, Knoll E, Rao S, Shaw D, Friesner R (2006) J Comput-Aided Mol Des 20:647","journal-title":"J Comput-Aided Mol Des"},{"key":"9268_CR41","doi-asserted-by":"crossref","first-page":"3661","DOI":"10.1021\/jm8000373","volume":"51","author":"M Congreve","year":"2008","unstructured":"Congreve M, Chessari G, Tisi D, Woodhead AJ (2008) J Med Chem 51:3661","journal-title":"J Med Chem"},{"key":"9268_CR42","doi-asserted-by":"crossref","first-page":"4558","DOI":"10.1529\/biophysj.105.066654","volume":"90","author":"KL Damm","year":"2006","unstructured":"Damm KL, Carlson HA (2006) Biophys J 90:4558","journal-title":"Biophys J"},{"key":"9268_CR43","doi-asserted-by":"crossref","first-page":"1333","DOI":"10.1002\/hlca.200490122","volume":"87","author":"EA Meyer","year":"2004","unstructured":"Meyer EA, Furler M, Diederich F, Brenk R, Klebe G (2004) Helv Chim Acta 87:1333","journal-title":"Helv Chim Acta"},{"key":"9268_CR44","doi-asserted-by":"crossref","first-page":"7243","DOI":"10.1021\/jm050568o","volume":"48","author":"Q Wu","year":"2005","unstructured":"Wu Q, Gee CL, Lin F, Tyndall JD, Martin JL, Grunewald GL, McLeish MJ (2005) J Med Chem 48:7243","journal-title":"J Med Chem"},{"key":"9268_CR45","unstructured":"Canvas v1.1, Schr\u00f6dinger, Inc.: Portland, OR"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-009-9268-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-009-9268-1\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-009-9268-1","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,5,31]],"date-time":"2019-05-31T01:23:00Z","timestamp":1559265780000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-009-9268-1"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,5,7]]},"references-count":45,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2009,8]]}},"alternative-id":["9268"],"URL":"https:\/\/doi.org\/10.1007\/s10822-009-9268-1","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,5,7]]}}}