{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,7]],"date-time":"2026-01-07T22:47:16Z","timestamp":1767826036293,"version":"3.49.0"},"reference-count":118,"publisher":"American Chemical Society (ACS)","issue":"9","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2014,9,22]]},"DOI":"10.1021\/ci5003697","type":"journal-article","created":{"date-parts":[[2014,8,13]],"date-time":"2014-08-13T13:52:08Z","timestamp":1407937928000},"page":"2433-2450","source":"Crossref","is-referenced-by-count":75,"title":["Molecular Modeling of Potential Anticancer Agents from African Medicinal Plants"],"prefix":"10.1021","volume":"54","author":[{"given":"Fidele","family":"Ntie-Kang","sequence":"first","affiliation":[{"name":"Department\rof Chemistry, Chemical and Bioactivity Information Centre, Faculty\rof Science, University of Buea, P.O. Box 63, Buea, Cameroon"},{"name":"Department\rof Pharmaceutical Chemistry, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Strasse 4, 06120, Halle Saale, Germany"}]},{"given":"Justina Ngozi","family":"Nwodo","sequence":"additional","affiliation":[{"name":"Department\rof Pharmaceutical and Medicinal Chemistry, University of Nigeria, Nsukka, Nigeria"}]},{"given":"Akachukwu","family":"Ibezim","sequence":"additional","affiliation":[{"name":"Department\rof Pharmaceutical and Medicinal Chemistry, University of Nigeria, Nsukka, Nigeria"}]},{"given":"Conrad Veranso","family":"Simoben","sequence":"additional","affiliation":[{"name":"Department\rof Chemistry, Chemical and Bioactivity Information Centre, Faculty\rof Science, University of Buea, P.O. Box 63, Buea, Cameroon"}]},{"given":"Berin","family":"Karaman","sequence":"additional","affiliation":[{"name":"Department\rof Pharmaceutical Chemistry, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Strasse 4, 06120, Halle Saale, Germany"}]},{"given":"Valery Fuh","family":"Ngwa","sequence":"additional","affiliation":[{"name":"Department\rof Biochemistry, Faculty of Science, University of Buea, P.O. Box 63, Buea, Cameroon"}]},{"given":"Wolfgang","family":"Sippl","sequence":"additional","affiliation":[{"name":"Department\rof Pharmaceutical Chemistry, Martin-Luther University of Halle-Wittenberg, Wolfgang-Langenbeck Strasse 4, 06120, Halle Saale, Germany"}]},{"given":"Michael Umale","family":"Adikwu","sequence":"additional","affiliation":[{"name":"Department\rof Pharmaceutics, University of Nigeria, Nsukka, Nigeria"}]},{"given":"Luc Meva\u2019a","family":"Mbaze","sequence":"additional","affiliation":[{"name":"Department\rof Chemistry, Faculty of Science, University of Douala, P.O. Box 24157, Douala, Cameroon"}]}],"member":"316","published-online":{"date-parts":[[2014,8,25]]},"reference":[{"key":"ref1\/cit1","unstructured":"Ashutosh, K.Medicinal Chemistry;New Age International Ltd.:New Delhi, India, 2007; p794."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"1969","DOI":"10.1126\/science.287.5460.1969","volume":"287","author":"Gibbs J. B.","year":"2000","journal-title":"Science"},{"key":"ref3\/cit3","unstructured":"WHO Media Centre. Fact Sheet No. 297,  (2013, http:\/\/www.who.int\/mediacentre\/factsheets\/fs297\/en\/index.html(accessed February 4, 2014)."},{"key":"ref4\/cit4","unstructured":"Globocan Fact Stats,  (2008, http:\/\/globocan.iarc.fr\/factsheets\/populations\/asp?uno=900(accessed August 4, 2013)."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"206","DOI":"10.1038\/nrd1657","volume":"4","author":"Koehn F. E.","year":"2005","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref6\/cit6","first-page":"97","volume":"33","author":"Hartwell J.","year":"1970","journal-title":"Lloydia"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1016\/j.jep.2010.01.009","volume":"128","author":"Ashidi J. S.","year":"2010","journal-title":"J. Ethnopharmacol."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"347","DOI":"10.1016\/S0378-8741(00)00341-X","volume":"73","author":"Graham J. G.","year":"2010","journal-title":"J. Ethnopharmacol."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1007\/s13659-013-0027-6","volume":"3","author":"Rahman M. M.","year":"2013","journal-title":"Nat. Prod. Bioprospect."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"127","DOI":"10.1111\/j.1744-7348.2003.tb00278.x","volume":"143","author":"Cragg G. M.","year":"2003","journal-title":"Ann. Appl. Biol."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"311","DOI":"10.1021\/np200906s","volume":"75","author":"Newman D. J.","year":"2010","journal-title":"J. Nat. Prod."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1126\/science.1168243","volume":"325","author":"Li J. W. H.","year":"2009","journal-title":"Science"},{"key":"ref13\/cit13","first-page":"239","volume":"8","author":"Chin Y. W.","year":"2006","journal-title":"APPS J."},{"key":"ref14\/cit14","first-page":"45","volume-title":"Drug Discovery and Development with Plant-Derived Compounds","author":"Potterat O.","year":"2008"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"461","DOI":"10.1021\/np068054v","volume":"70","author":"Newman D. J.","year":"2007","journal-title":"J. Nat. Prod."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"973","DOI":"10.2174\/1385272003375923","volume":"4","author":"Hostettmann K.","year":"2000","journal-title":"Curr. Org. Chem."},{"key":"ref17\/cit17","series-title":"Advances in Phytomedicine","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1016\/S1572-557X(02)80014-9","volume-title":"Ethnomedicine and Drug Discovery","volume":"1","author":"Efange S. M. N.","year":"2002"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"545","DOI":"10.1016\/S0367-326X(03)00155-2","volume":"74","author":"Steenkamp V.","year":"2003","journal-title":"Fitoterapia"},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1186\/1472-6882-13-79","volume":"13","author":"Fadeyi S. A.","year":"2013","journal-title":"BMC Complement. Altern. Med."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"e78085","DOI":"10.1371\/journal.pone.0078085","volume":"8","author":"Ntie-Kang F.","year":"2013","journal-title":"PLoS One"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"1225","DOI":"10.1016\/j.bcp.2012.07.021","volume":"84","author":"Sawadogo W. R.","year":"2012","journal-title":"Biochem. Pharmacol."},{"key":"ref22\/cit22","first-page":"1","volume":"67","author":"Ferdous S.","year":"2013","journal-title":"Int. J. Comput. Appl."},{"key":"ref23\/cit23","first-page":"389","volume":"11","author":"Meshram R. J.","year":"2012","journal-title":"Ind. J. Biotechnol."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"265","DOI":"10.7150\/ijms.5344","volume":"10","author":"Fei J.","year":"2013","journal-title":"Int. J. Med. Sci."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"e38261","DOI":"10.1371\/journal.pone.0038261","volume":"7","author":"Chen H.","year":"2012","journal-title":"PLoS One"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"1666","DOI":"10.2174\/15680266113139990117","volume":"13","author":"Paul J.","year":"2013","journal-title":"Curr. Top. Med. Chem."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/j.jmgm.2013.01.010","volume":"42","author":"Vyas V. K.","year":"2013","journal-title":"J. Mol. Graph. Modell."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"894","DOI":"10.1016\/j.drudis.2008.07.004","volume":"13","author":"Harvey A. L.","year":"2008","journal-title":"Drug Discovery Today"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"52","DOI":"10.1021\/np9604893","volume":"60","author":"Cragg G. M.","year":"1997","journal-title":"J. Nat. Prod."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1016\/j.drudis.2006.05.012","volume":"11","author":"Klebe G.","year":"2006","journal-title":"Drug Discovery Today"},{"key":"ref31\/cit31","first-page":"4","volume":"1","author":"Kubinyi H.","year":"1998","journal-title":"Curr. Opin. Drug Discovery Dev."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-014-2069-z","volume":"20","author":"Ntie-Kang F.","year":"2014","journal-title":"J. Mol. Model."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"D1124","DOI":"10.1093\/nar\/gks1047","volume":"41","author":"Mangal M.","year":"2013","journal-title":"Nucleic Acids Res."},{"key":"ref34\/cit34","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 Delivery Rev."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"523","DOI":"10.1007\/s10822-004-4065-3","volume":"18","author":"Good A. C.","year":"2004","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref36\/cit36","volume-title":"Dictionary of Natural Products on CD-Rom","year":"2005"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"610","DOI":"10.3892\/mco.2013.132","volume":"1","author":"Orang-Ojong B. B.","year":"2013","journal-title":"Mol. Clin. Oncol."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"88","DOI":"10.1186\/1472-6882-13-88","volume":"13","author":"Ntie-Kang F.","year":"2013","journal-title":"BMC Complement. Altern. Med."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1186\/1472-6882-13-147","volume":"13","author":"Ntie-Kang F.","year":"2013","journal-title":"BMC Complement. Altern. Med."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"1098","DOI":"10.1039\/c3np70030e","volume":"30","author":"Zofou D.","year":"2013","journal-title":"Nat. Prod. Rep."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"882","DOI":"10.1111\/j.1749-6632.1958.tb54906.x","volume":"76","author":"Noble R. L.","year":"1958","journal-title":"Ann. N. Y. Acad. Sci."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"1344","DOI":"10.1139\/o90-197","volume":"68","author":"Noble R. L.","year":"1990","journal-title":"Biochem. Cell Biol."},{"key":"ref43\/cit43","first-page":"80","volume-title":"Anticancer Therapeutics","author":"Brown I.","year":"2008"},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"2979","DOI":"10.1007\/s00018-008-8103-5","volume":"65","author":"Salminen A.","year":"2008","journal-title":"Cell. Mol. Life Sci."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"464","DOI":"10.1021\/np070526y","volume":"71","author":"Quinn R. J.","year":"2008","journal-title":"J. Nat. Prod."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"2615","DOI":"10.1021\/jm020017n","volume":"45","author":"Veber D. F.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"e90655","DOI":"10.1371\/journal.pone.0090655","volume":"9","author":"Ntie-Kang F.","year":"2014","journal-title":"PLoS One"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1039\/C3RA43754J","volume":"4","author":"Ntie-Kang F.","year":"2014","journal-title":"RSC Adv."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1186\/1758-2946-3-30","volume":"3","author":"Khanna V.","year":"2011","journal-title":"J. Cheminform."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1634\/theoncologist.5-3-185","volume":"5","author":"Mans D. R. A.","year":"2000","journal-title":"Oncologist"},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"333","DOI":"10.1158\/1535-7163.333.4.2","volume":"4","author":"Simmons T. L.","year":"2005","journal-title":"Mol. Cancer Ther."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"3743","DOI":"10.1002\/(SICI)1521-3773(19991216)38:24<3743::AID-ANIE3743>3.0.CO;2-U","volume":"38","author":"Teague S. J.","year":"1999","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1016\/j.cbpa.2004.04.003","volume":"8","author":"Hann M. M.","year":"2004","journal-title":"Curr. Opin. Chem. Biol."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1023\/A:1020877402759","volume":"16","author":"Oprea T. I.","year":"2002","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1016\/S0169-409X(02)00008-X","volume":"54","author":"Jorgensen W. L.","year":"2002","journal-title":"Adv. Drug Delivery Rev."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"2878","DOI":"10.1021\/ja993663t","volume":"122","author":"Duffy E. M.","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"4370","DOI":"10.1021\/jm010960b","volume":"44","author":"Colmenarejo G.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"396","DOI":"10.1021\/ci980411n","volume":"39","author":"Luco J. M.","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"1514","DOI":"10.1023\/A:1015040217741","volume":"16","author":"Kelder J.","year":"1999","journal-title":"Pharm. Res."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"4942","DOI":"10.1021\/jm990017w","volume":"42","author":"Ajay","year":"1999","journal-title":"J. Med. Chem."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"1490","DOI":"10.1023\/A:1011930411574","volume":"15","author":"Yazdanian M.","year":"1998","journal-title":"Pharm. Res."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"28","DOI":"10.1021\/js9803205","volume":"88","author":"Irvine J. D.","year":"1999","journal-title":"J. Pharm. Sci."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"1927","DOI":"10.1021\/jm001101a","volume":"44","author":"Stenberg P.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"1155","DOI":"10.1016\/S0960-894X(00)00172-4","volume":"10","author":"Jorgensen W. L.","year":"2000","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"3844","DOI":"10.1021\/jm0208875","volume":"45","author":"Cavalli A.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"185","DOI":"10.1007\/s002280100290","volume":"57","author":"De Ponti F.","year":"2001","journal-title":"Eur. J. Clin. Pharmacol."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"663","DOI":"10.1023\/A:1015810312465","volume":"9","author":"Potts R. O.","year":"1992","journal-title":"Pharm. Res."},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"1628","DOI":"10.1023\/A:1016236932339","volume":"12","author":"Potts R. O.","year":"1995","journal-title":"Pharm. Res."},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"192","DOI":"10.1038\/nrd1032","volume":"2","author":"van de Waterbeemd H.","year":"2003","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"1486","DOI":"10.1002\/humu.21106","volume":"30","author":"Hedley P. L.","year":"2009","journal-title":"Hum. Mutat."},{"key":"ref71\/cit71","doi-asserted-by":"crossref","first-page":"240","DOI":"10.1016\/S0165-6147(00)01662-X","volume":"22","author":"Vandenberg J. I.","year":"2001","journal-title":"Trends Pharmacol. Sci."},{"key":"ref72\/cit72","doi-asserted-by":"crossref","first-page":"313","DOI":"10.1111\/j.1469-7793.1997.313bn.x","volume":"501","author":"Chiesa N.","year":"1997","journal-title":"J. Physiol."},{"key":"ref73\/cit73","doi-asserted-by":"crossref","first-page":"149","DOI":"10.1016\/S1359-6446(04)03278-7","volume":"10","author":"Aronov A. M.","year":"2005","journal-title":"Drug Discovery Today"},{"key":"ref74\/cit74","volume-title":"QikProp 3.4 User Manual","year":"2011"},{"key":"ref75\/cit75","unstructured":"QikProp, version 3.4;Schr\u00f6dinger LLC:New York, NY, 2011."},{"key":"ref76\/cit76","doi-asserted-by":"crossref","first-page":"1439","DOI":"10.1021\/jm011072j","volume":"45","author":"Matias P. M.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref77\/cit77","doi-asserted-by":"crossref","first-page":"10255","DOI":"10.1158\/0008-5472.CAN-10-2101","volume":"70","author":"Colombo R.","year":"2010","journal-title":"J. Cancer Res."},{"key":"ref78\/cit78","doi-asserted-by":"crossref","first-page":"8478","DOI":"10.1021\/bi2008382","volume":"50","author":"Battistutta R.","year":"2011","journal-title":"Biochemistry"},{"key":"ref79\/cit79","doi-asserted-by":"crossref","first-page":"2351","DOI":"10.1002\/j.1460-2075.1990.tb07409.x","volume":"9","author":"Pai E. F.","year":"1990","journal-title":"EMBO J."},{"key":"ref80\/cit80","doi-asserted-by":"crossref","first-page":"178","DOI":"10.1016\/j.bmc.2013.11.039","volume":"22","author":"Desphande A.","year":"2014","journal-title":"Bioorg. Med. Chem."},{"key":"ref81\/cit81","doi-asserted-by":"crossref","first-page":"181","DOI":"10.1016\/j.chembiol.2009.01.014","volume":"16","author":"Hast M. A.","year":"2009","journal-title":"Chem. Biol."},{"key":"ref82\/cit82","doi-asserted-by":"crossref","first-page":"1315","DOI":"10.1016\/j.bmcl.2011.01.071","volume":"21","author":"Dong Q.","year":"2011","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref83\/cit83","doi-asserted-by":"crossref","first-page":"1878","DOI":"10.1021\/jm3014597","volume":"56","author":"Good J. A. D.","year":"2013","journal-title":"J. Med. Chem."},{"key":"ref84\/cit84","doi-asserted-by":"crossref","first-page":"22696","DOI":"10.1074\/jbc.M110.125161","volume":"285","author":"Shima F.","year":"2010","journal-title":"J. Biol. Chem."},{"key":"ref85\/cit85","doi-asserted-by":"crossref","first-page":"1111","DOI":"10.1016\/j.chembiol.2010.07.016","volume":"17","author":"Wang S.","year":"2010","journal-title":"Chem. Biol."},{"key":"ref86\/cit86","doi-asserted-by":"crossref","first-page":"9107","DOI":"10.1021\/jm201724m","volume":"55","author":"Berg S.","year":"2012","journal-title":"J. Med. Chem."},{"key":"ref87\/cit87","first-page":"4236","volume":"62","author":"Nagar B.","year":"2002","journal-title":"Cancer Res."},{"key":"ref88\/cit88","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1016\/j.molcel.2013.05.020","volume":"51","author":"Millard C. J.","year":"2013","journal-title":"Mol. Cell"},{"key":"ref89\/cit89","doi-asserted-by":"crossref","first-page":"1848","DOI":"10.1016\/j.jmb.2014.02.005","volume":"426","author":"Prota A. E.","year":"2014","journal-title":"J. Mol. Biol."},{"key":"ref90\/cit90","doi-asserted-by":"crossref","first-page":"703","DOI":"10.1038\/76287","volume":"6","author":"Zhao X. Y.","year":"2000","journal-title":"Nature Med."},{"key":"ref91\/cit91","doi-asserted-by":"crossref","first-page":"11569","DOI":"10.1074\/jbc.M413471200","volume":"280","author":"Marcus A. I.","year":"2005","journal-title":"J. Biol. Chem."},{"key":"ref92\/cit92","doi-asserted-by":"crossref","first-page":"263","DOI":"10.1634\/theoncologist.4-3-263","volume":"4","author":"Goodsell D. S.","year":"1999","journal-title":"Oncologist"},{"key":"ref93\/cit93","doi-asserted-by":"crossref","first-page":"630","DOI":"10.1016\/j.tibs.2005.09.005","volume":"30","author":"Malumbres M.","year":"2005","journal-title":"Trends Biochem. Sci."},{"key":"ref94\/cit94","doi-asserted-by":"crossref","first-page":"793","DOI":"10.1016\/S1074-5521(00)00025-9","volume":"7","author":"Coghlan M. P.","year":"2000","journal-title":"Chem. Biol."},{"key":"ref95\/cit95","doi-asserted-by":"crossref","first-page":"1381","DOI":"10.1080\/14786419.2011.587188","volume":"26","author":"Kassem M. E. S.","year":"2012","journal-title":"Nat. Prod. Res."},{"key":"ref96\/cit96","series-title":"Methods in Plant Biochemistry","first-page":"71","volume-title":"Assays for Bioactivity","volume":"6","author":"Stuffiness M.","year":"1990"},{"key":"ref97\/cit97","doi-asserted-by":"crossref","first-page":"463","DOI":"10.1016\/j.phytol.2012.04.006","volume":"5","author":"Ndontsa B. L.","year":"2012","journal-title":"Phytochem. Lett."},{"key":"ref98\/cit98","doi-asserted-by":"crossref","first-page":"227","DOI":"10.1016\/j.phytol.2011.04.003","volume":"4","author":"Ndonsta B. L.","year":"2011","journal-title":"Phytochem. Lett."},{"key":"ref99\/cit99","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s13659-014-0005-7","volume":"4","author":"Lifongo L. L.","year":"2014","journal-title":"Nat. Prod. Bioprospect."},{"key":"ref100\/cit100","unstructured":"Molecular Operating Environment, version 2010;Chemical Computing Group Inc:Montreal, Canada, 2010."},{"key":"ref101\/cit101","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":"Halgren T. A.","year":"1996","journal-title":"J. Comput. Chem."},{"key":"ref102\/cit102","unstructured":"LigPrep, version 2.5;Schr\u00f6dinger LLC:New York, NY, 2011."},{"key":"ref103\/cit103","unstructured":"Maestro, version 9.2;Schr\u00f6dinger LLC:New York, NY, 2011."},{"key":"ref104\/cit104","doi-asserted-by":"crossref","first-page":"1509","DOI":"10.1021\/ct900587b","volume":"6","author":"Shivakumar D.","year":"2010","journal-title":"J. Chem. Theory Comput."},{"key":"ref105\/cit105","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","volume":"118","author":"Jorgensen W. L.","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref106\/cit106","doi-asserted-by":"crossref","first-page":"1657","DOI":"10.1021\/ja00214a001","volume":"110","author":"Jorgensen W. L.","year":"1988","journal-title":"J. Am. Chem. Soc."},{"key":"ref107\/cit107","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"Berman H. M.","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"ref108\/cit108","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/S0022-2836(95)80037-9","volume":"245","author":"Jones G.","year":"1995","journal-title":"J. Mol. Biol."},{"key":"ref109\/cit109","doi-asserted-by":"crossref","first-page":"727","DOI":"10.1006\/jmbi.1996.0897","volume":"267","author":"Jones G.","year":"1997","journal-title":"J. Mol. Biol."},{"key":"ref110\/cit110","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1002\/prot.10232","volume":"49","author":"Nissink J. W. M.","year":"2002","journal-title":"Proteins"},{"key":"ref111\/cit111","doi-asserted-by":"crossref","first-page":"609","DOI":"10.1002\/prot.10465","volume":"52","author":"Verdonk M. L.","year":"2003","journal-title":"Proteins"},{"key":"ref112\/cit112","volume-title":"Virtual Screening in Drug Discovery","author":"Cole J. C.","year":"2005"},{"key":"ref113\/cit113","doi-asserted-by":"crossref","first-page":"6504","DOI":"10.1021\/jm050543p","volume":"48","author":"Verdonk M. L.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref114\/cit114","doi-asserted-by":"crossref","first-page":"726","DOI":"10.1021\/jm061277y","volume":"50","author":"Hartshorn M. J.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref115\/cit115","unstructured":"Glide, version 5.8;Schr\u00f6dinger LLC:New York, NY, 2012."},{"key":"ref116\/cit116","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":"ref117\/cit117","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":"ref118\/cit118","doi-asserted-by":"crossref","first-page":"1750","DOI":"10.1021\/jm030644s","volume":"47","author":"Halgren T. A.","year":"2004","journal-title":"J. Med. Chem."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci5003697","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,14]],"date-time":"2023-04-14T18:21:23Z","timestamp":1681496483000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci5003697"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014,8,25]]},"references-count":118,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2014,9,22]]}},"alternative-id":["10.1021\/ci5003697"],"URL":"https:\/\/doi.org\/10.1021\/ci5003697","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2014,8,25]]}}}