{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T18:54:56Z","timestamp":1772132096793,"version":"3.50.1"},"reference-count":50,"publisher":"American Chemical Society (ACS)","issue":"10","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2014,10,27]]},"DOI":"10.1021\/ci500445u","type":"journal-article","created":{"date-parts":[[2014,9,22]],"date-time":"2014-09-22T16:21:42Z","timestamp":1411402902000},"page":"2996-3004","source":"Crossref","is-referenced-by-count":21,"title":["Computational Prediction and Validation of an Expert\u2019s Evaluation of Chemical Probes"],"prefix":"10.1021","volume":"54","author":[{"given":"Nadia K.","family":"Litterman","sequence":"first","affiliation":[{"name":"Collaborative Drug Discovery, Inc., 1633 Bayshore Highway, Suite 342, Burlingame, California 94010, United States"}]},{"given":"Christopher A.","family":"Lipinski","sequence":"additional","affiliation":[{"name":"Christopher A. Lipinski, Ph.D., LLC., 10 Connshire Drive, Waterford, Connecticut 06385-4122, United States"}]},{"given":"Barry A.","family":"Bunin","sequence":"additional","affiliation":[{"name":"Collaborative Drug Discovery, Inc., 1633 Bayshore Highway, Suite 342, Burlingame, California 94010, United States"}]},{"given":"Sean","family":"Ekins","sequence":"additional","affiliation":[{"name":"Collaborative Drug Discovery, Inc., 1633 Bayshore Highway, Suite 342, Burlingame, California 94010, United States"},{"name":"Collaborations in Chemistry, 5616 Hilltop\rNeedmore Road, Fuquay Varina, North Carolina 27526, United States"}]}],"member":"316","published-online":{"date-parts":[[2014,10,7]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1038\/nchembio0709-441","volume":"5","author":"Oprea T. I.","year":"2009","journal-title":"Nat. Chem. Biol."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"764","DOI":"10.2174\/138920110792927757","volume":"11","author":"Roy A.","year":"2010","journal-title":"Curr. Pharm. Biotechnol"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1126\/science.334.6054.299","volume":"334","author":"Kaiser J.","year":"2011","journal-title":"Science"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"28","DOI":"10.1021\/cen-09203-bus2","volume":"20","author":"Jarvis L.","year":"2014","journal-title":"Chemistry & Engineering News"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"361","DOI":"10.1038\/nature11159","volume":"486","author":"Lounkine E.","year":"2012","journal-title":"Nature"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"175","DOI":"10.1038\/nature08506","volume":"462","author":"Keiser M. J.","year":"2009","journal-title":"Nature"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1038\/nbt1284","volume":"25","author":"Keiser M. J.","year":"2007","journal-title":"Nat. Biotechnol."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"4891","DOI":"10.1021\/jm049740z","volume":"47","author":"Lajiness M. S.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"817","DOI":"10.1016\/j.drudis.2011.06.005","volume":"16","author":"Cheshire D. R.","year":"2011","journal-title":"Drug Discov Today"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"3275","DOI":"10.1021\/ci200446y","volume":"51","author":"Hack M. D.","year":"2012","journal-title":"J. Chem. Inf Model"},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"e48476","DOI":"10.1371\/journal.pone.0048476","volume":"7","author":"Kutchukian P. S.","year":"2012","journal-title":"PLoS One"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"948","DOI":"10.1038\/nrd4128","volume":"12","author":"Cumming J. G.","year":"2013","journal-title":"Nat. Rev. Drug Discov"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(96)00423-1","volume":"23","author":"Lipinski C. A.","year":"1997","journal-title":"Adv. Drug Del Rev."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"1128","DOI":"10.1016\/j.ejmech.2008.06.013","volume":"44","author":"Axerio-Cilies P.","year":"2009","journal-title":"Eur. J. Med. Chem."},{"key":"ref15\/cit15","first-page":"33","volume":"10","author":"Williams A. J.","year":"2009","journal-title":"Drug Discovery World"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1016\/S0169-409X(02)00003-0","volume":"54","author":"Walters W. P.","year":"2002","journal-title":"Adv. Drug Del Rev."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"897","DOI":"10.1021\/ci990423o","volume":"39","author":"Hann M.","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"1060","DOI":"10.1021\/ci050504m","volume":"46","author":"Pearce B. C.","year":"2006","journal-title":"J. Chem. Inf Model"},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1021\/ja0455547","volume":"127","author":"Huth J. R.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"1752","DOI":"10.1021\/tx700319t","volume":"20","author":"Huth J. R.","year":"2007","journal-title":"Chem. Res. Toxicol."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1007\/s10822-007-9109-z","volume":"21","author":"Metz J. T.","year":"2007","journal-title":"J. Comput. Aided Mol. Des"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"2719","DOI":"10.1021\/jm901137j","volume":"53","author":"Baell J. B.","year":"2010","journal-title":"J. Med. Chem."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"9763","DOI":"10.1021\/jm301008n","volume":"55","author":"Bruns R. F.","year":"2012","journal-title":"J. Med. Chem."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"90","DOI":"10.1038\/nchem.1243","volume":"4","author":"Bickerton G. R.","year":"2012","journal-title":"Nat. Chem."},{"key":"ref25\/cit25","unstructured":"Anon Probe Reports from the NIH Molecular Libraries Program.http:\/\/www.ncbi.nlm.nih.gov\/books\/NBK47352\/(accessed Oct. 7, 2014)."},{"key":"ref26\/cit26","unstructured":"Yang, J. J.; Urso, O.; Bologna, C. G.; Waller, A.; Sklar, L. A.The BADAPPLE promiscuity plugin for BARD Evidence-based promiscuity scores. Presented atACS National Meeting,Indianapolis, Sep 8\u201312, 2013; http:\/\/www.slideshare.net\/jeremyjyang\/badapple-bard-talk(accessed Oct. 7, 2014)."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"105","DOI":"10.1038\/nrd4163","volume":"13","author":"Hopkins A. L.","year":"2014","journal-title":"Nat. Rev. Drug Discov"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"1070","DOI":"10.1021\/ci500077v","volume":"54","author":"Ekins S.","year":"2014","journal-title":"J. Chem. Inf Model"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1002\/cmdc.200700026","volume":"2","author":"Bender A.","year":"2007","journal-title":"ChemMedChem."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"430","DOI":"10.1016\/S1359-6446(04)03069-7","volume":"9","author":"Hopkins A. L.","year":"2004","journal-title":"Drug Discov Today"},{"key":"ref31\/cit31","unstructured":"Goldfarb, D. S.Method using lifespan- altering compounds for altering the lifespan of eukaryotic organisms, and screening for such compounds. US patent 20090163545 A1, 2009."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"2967","DOI":"10.1021\/ci2003208","volume":"51","author":"Segall M.","year":"2011","journal-title":"J. Chem. Inf Model"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"840","DOI":"10.1039\/b917766c","volume":"6","author":"Ekins S.","year":"2010","journal-title":"Mol. BioSystems"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"396","DOI":"10.1186\/1471-2105-9-396","volume":"9","author":"Lagorce D.","year":"2008","journal-title":"BMC Bioinformatics"},{"key":"ref35\/cit35","unstructured":"Anon FAFDrugs2.http:\/\/fafdrugs2.mti.univ-paris-diderot.fr\/index.html(accessed Oct. 7, 2014)."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"2432","DOI":"10.1021\/jm701255b","volume":"51","author":"Reynolds C. H.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"2887","DOI":"10.1021\/jm9602928","volume":"39","author":"Bemis G. W.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"1466","DOI":"10.1124\/dmd.106.014613","volume":"35","author":"Jones D. R.","year":"2007","journal-title":"Drug Metab. Dispos."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"e63240","DOI":"10.1371\/journal.pone.0063240","volume":"8","author":"Ekins S.","year":"2013","journal-title":"PLOSONE"},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"370","DOI":"10.1016\/j.chembiol.2013.01.011","volume":"20","author":"Ekins S.","year":"2013","journal-title":"Chem. Biol."},{"key":"ref41\/cit41","unstructured":"The R Project for Statistical Computing.http:\/\/www.r-project.org\/(accessed Oct. 7, 2014)."},{"key":"ref42\/cit42","unstructured":"MLP probes.http:\/\/mli.nih.gov\/mli\/mlp-probes-2\/?dl_id=1352(accessed Oct. 7, 2014)."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"2265","DOI":"10.3762\/bjoc.9.265","volume":"9","author":"Baumann M.","year":"2013","journal-title":"Beilstein J. Org. Chem."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"54","DOI":"10.1038\/nchem.1504","volume":"5","author":"Goetz A. E.","year":"2013","journal-title":"Nat. Chem."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1113\/expphysiol.1997.sp004024","volume":"82","author":"Sies H.","year":"1997","journal-title":"Exp. Physiol."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"134","DOI":"10.1016\/S0753-3322(03)00035-0","volume":"57","author":"Tapiero H.","year":"2003","journal-title":"Biomed Pharmacother"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"616","DOI":"10.1021\/ml500146d","volume":"5","author":"Murray C. W.","year":"2014","journal-title":"ACS Med. Chem. Lett."},{"key":"ref48\/cit48","first-page":"E779","volume":"277","author":"Cornish J.","year":"1999","journal-title":"Am. J. Physiol."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"345","DOI":"10.1021\/cc0300107","volume":"5","author":"Hochlowski J.","year":"2003","journal-title":"J. Comb Chem."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1016\/j.neuropharm.2012.04.011","volume":"63","author":"Tipps M. E.","year":"2012","journal-title":"Neuropharmacology"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci500445u","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,22]],"date-time":"2023-04-22T22:20:08Z","timestamp":1682202008000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci500445u"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014,10,7]]},"references-count":50,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2014,10,27]]}},"alternative-id":["10.1021\/ci500445u"],"URL":"https:\/\/doi.org\/10.1021\/ci500445u","relation":{"has-review":[{"id-type":"doi","id":"10.3410\/f.718883497.793500656","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2014,10,7]]}}}