{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,11]],"date-time":"2026-03-11T09:42:31Z","timestamp":1773222151441,"version":"3.50.1"},"reference-count":49,"publisher":"American Chemical Society (ACS)","issue":"6","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2009,6,22]]},"DOI":"10.1021\/ci900031y","type":"journal-article","created":{"date-parts":[[2009,5,18]],"date-time":"2009-05-18T16:46:09Z","timestamp":1242665169000},"page":"1581-1589","source":"Crossref","is-referenced-by-count":101,"title":["Carborane Clusters in Computational Drug Design: A Comparative Docking Evaluation Using AutoDock, FlexX, Glide, and Surflex"],"prefix":"10.1021","volume":"49","author":[{"given":"Rohit","family":"Tiwari","sequence":"first","affiliation":[{"name":"Division of Medicinal Chemistry & Pharmacognosy, College of Pharmacy and Biophysics Program, The Ohio State University, Columbus, Ohio 43210"}]},{"given":"Kiran","family":"Mahasenan","sequence":"additional","affiliation":[{"name":"Division of Medicinal Chemistry & Pharmacognosy, College of Pharmacy and Biophysics Program, The Ohio State University, Columbus, Ohio 43210"}]},{"given":"Ryan","family":"Pavlovicz","sequence":"additional","affiliation":[{"name":"Division of Medicinal Chemistry & Pharmacognosy, College of Pharmacy and Biophysics Program, The Ohio State University, Columbus, Ohio 43210"}]},{"given":"Chenglong","family":"Li","sequence":"additional","affiliation":[{"name":"Division of Medicinal Chemistry & Pharmacognosy, College of Pharmacy and Biophysics Program, The Ohio State University, Columbus, Ohio 43210"}]},{"given":"Werner","family":"Tjarks","sequence":"additional","affiliation":[{"name":"Division of Medicinal Chemistry & Pharmacognosy, College of Pharmacy and Biophysics Program, The Ohio State University, Columbus, Ohio 43210"}]}],"member":"316","published-online":{"date-parts":[[2009,5,18]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"4240","DOI":"10.1039\/b709843j","volume":"38","author":"Armstrong A. F.","year":"2007","journal-title":"Dalton Trans."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"1646","DOI":"10.1135\/cccc20071646","volume":"72","author":"Lesnikowski Z. J.","year":"2007","journal-title":"Collect. Czech. Chem. Commun."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"1307","DOI":"10.1016\/S0960-894X(01)00204-9","volume":"11","author":"Endo Y.","year":"2001","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"3943","DOI":"10.1016\/j.bmcl.2006.05.032","volume":"16","author":"Ogawa T.","year":"2006","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"6414","DOI":"10.1016\/j.bmc.2005.06.061","volume":"13","author":"Goto T.","year":"2005","journal-title":"Bioorg. Med. Chem."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"2561","DOI":"10.1016\/S0960-894X(99)00436-9","volume":"9","author":"Endo Y.","year":"1999","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"513","DOI":"10.1248\/bpb.23.513","volume":"23","author":"Tsuji M.","year":"2000","journal-title":"Biol. Pharm. Bull."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"4808","DOI":"10.1073\/pnas.0700316104","volume":"104","author":"Julius R. L.","year":"2007","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"ref9\/cit9","first-page":"555","volume":"4","author":"Page M. F. Z.","year":"2008","journal-title":"Synthesis"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"3283","DOI":"10.1021\/jm0701977","volume":"50","author":"Reynolds R. C.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"338","DOI":"10.1021\/bc980033s","volume":"10","author":"Tolmachev V.","year":"1999","journal-title":"Bioconjugate Chem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1226","DOI":"10.1021\/bc060345s","volume":"18","author":"Wilbur D. S.","year":"2007","journal-title":"Bioconjugate Chem."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"4839","DOI":"10.1021\/jm8002334","volume":"51","author":"Kozisek M.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"434","DOI":"10.1016\/j.cbpa.2008.06.033","volume":"12","author":"Moore B. S.","year":"2008","journal-title":"Curr. Opin. Chem. Biol."},{"key":"ref15\/cit15","first-page":"33","volume":"62","author":"Hawthorne M. F.","year":"2003","journal-title":"J Neurooncol."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"6924","DOI":"10.1016\/j.bmc.2006.06.037","volume":"14","author":"Bandyopadhyaya A. K.","year":"2006","journal-title":"Bioorg. Med. Chem."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1016\/S0022-328X(03)00389-9","volume":"680","author":"Johnsamuel J.","year":"2003","journal-title":"J. Organomet. Chem."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"679","DOI":"10.1016\/S0968-0896(97)00008-4","volume":"5","author":"Martichonok V.","year":"1997","journal-title":"Bioorg. Med. Chem."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"7057","DOI":"10.1021\/jm801051t","volume":"51","author":"Minkkila A.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"1134","DOI":"10.1016\/j.ejmech.2005.06.011","volume":"40","author":"Tafi A.","year":"2005","journal-title":"Eur. J. Med. Chem."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"5513","DOI":"10.1021\/jm060413w","volume":"49","author":"Byun Y.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"6886","DOI":"10.1016\/j.bmc.2006.06.039","volume":"14","author":"Narayanasamy S.","year":"2006","journal-title":"Bioorg. Med. Chem."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1080\/14756360109162362","volume":"16","author":"Chazalette C.","year":"2001","journal-title":"J. Enzyme Inhib."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"341","DOI":"10.1016\/S1074-5521(01)00016-3","volume":"8","author":"Endo Y.","year":"2001","journal-title":"Chem. Biol."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1145","DOI":"10.1002\/jcc.20634","volume":"28","author":"Huey R.","year":"2007","journal-title":"J. Comput. Chem."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"Morris G. M.","year":"1998","journal-title":"J. Comput. Chem."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1093\/bioinformatics\/15.3.243","volume":"15","author":"Rarey M.","year":"1999","journal-title":"Bioinformatics"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"470","DOI":"10.1006\/jmbi.1996.0477","volume":"261","author":"Rarey M.","year":"1996","journal-title":"J. Mol. Biol."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1007\/BF00124464","volume":"10","author":"Rarey M.","year":"1996","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"499","DOI":"10.1021\/jm020406h","volume":"46","author":"Jain A. N.","year":"2003","journal-title":"J. Med. Chem."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1007\/s10822-007-9114-2","volume":"21","author":"Jain A. N.","year":"2007","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"1739","DOI":"10.1021\/jm0306430","volume":"47","author":"Friesner R. A.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"6177","DOI":"10.1021\/jm051256o","volume":"49","author":"Friesner R. A.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"1833","DOI":"10.1063\/1.1740588","volume":"23","author":"Mulliken R. S.","year":"1955","journal-title":"J. Chem. Phys."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"8333","DOI":"10.1021\/ja00204a001","volume":"111","author":"Cioslowski J.","year":"1989","journal-title":"J. Am. Chem. Soc."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"513","DOI":"10.1021\/om00092a043","volume":"7","author":"Dewar M. J. S.","year":"1988","journal-title":"Organometallics"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"3902","DOI":"10.1021\/ja00299a024","volume":"107","author":"Dewar M. J. S.","year":"1985","journal-title":"J. Am. Chem. Soc."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"5609","DOI":"10.1021\/ja00408a074","volume":"103","author":"Chandrasekhar J.","year":"1981","journal-title":"J. Am. Chem. Soc."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"294","DOI":"10.1002\/jcc.540040303","volume":"4","author":"Clark T.","year":"1983","journal-title":"J. Comput. Chem."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1021\/ic000961e","volume":"40","author":"Fox M. A.","year":"2001","journal-title":"Inorg. Chem."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1002\/prot.20497","volume":"60","author":"Cole J. C.","year":"2005","journal-title":"Proteins"},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"1602","DOI":"10.1021\/ci800063v","volume":"48","author":"Holt P. A.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"2085","DOI":"10.1039\/B617776J","volume":"9","author":"Fanfrlik J.","year":"2007","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"1100","DOI":"10.1002\/cphc.200500648","volume":"7","author":"Fanfrlik J.","year":"2006","journal-title":"ChemPhysChem"},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1016\/S0166-1280(00)00602-3","volume":"536","author":"Otkidach D. S.","year":"2001","journal-title":"THEOCHEM"},{"issue":"283","key":"ref46\/cit46","first-page":"307","volume":"18","author":"Esposito E. X.","year":"2000","journal-title":"J. Mol. Graphics Modell."},{"key":"ref47\/cit47","volume-title":"MOE (The Molecular Operating Environment), version 2007.09","year":"2007"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"5912","DOI":"10.1021\/jm050362n","volume":"49","author":"Warren G. L.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"3213","DOI":"10.1016\/S0960-894X(03)00674-7","volume":"13","author":"Johnsamuel J.","year":"2003","journal-title":"Bioorg. Med. Chem. Lett."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci900031y","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,5]],"date-time":"2023-03-05T14:27:54Z","timestamp":1678026474000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci900031y"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,5,18]]},"references-count":49,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2009,6,22]]}},"alternative-id":["10.1021\/ci900031y"],"URL":"https:\/\/doi.org\/10.1021\/ci900031y","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,5,18]]}}}