{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T20:50:08Z","timestamp":1786999808252,"version":"build-2736575974"},"reference-count":35,"publisher":"American Chemical Society (ACS)","issue":"10","funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["CHE-1310574"],"award-info":[{"award-number":["CHE-1310574"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000928","name":"Welch Foundation","doi-asserted-by":"publisher","award":["A-0015"],"award-info":[{"award-number":["A-0015"]}],"id":[{"id":"10.13039\/100000928","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000060","name":"National Institute of Allergy and Infectious Diseases","doi-asserted-by":"publisher","award":["P01A1095208"],"award-info":[{"award-number":["P01A1095208"]}],"id":[{"id":"10.13039\/100000060","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2018,10,22]]},"DOI":"10.1021\/acs.jcim.8b00417","type":"journal-article","created":{"date-parts":[[2018,8,23]],"date-time":"2018-08-23T13:48:02Z","timestamp":1535032082000},"page":"2085-2091","source":"Crossref","is-referenced-by-count":27,"title":["Anion-\u03c0 Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids"],"prefix":"10.1021","volume":"58","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8809-3843","authenticated-orcid":true,"given":"Jill F.","family":"Ellenbarger","sequence":"first","affiliation":[{"name":"Department of Chemistry, Texas A&M University, P.O. Box 30012, College Station, Texas 77842, United States"},{"name":"Department of Chemistry, John Brown University, 2000 West University Street, Siloam Springs, Arkansas 72761, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Inna V.","family":"Krieger","sequence":"additional","affiliation":[{"name":"Department of Biochemistry and Biophysics, Texas A&M University, 3112 TAMU, College Station, Texas 77842, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hsiao-ling","family":"Huang","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Texas A&M University, P.O. Box 30012, College Station, Texas 77842, United States"},{"name":"Department of Biochemistry and Biophysics, Texas A&M University, 3112 TAMU, College Station, Texas 77842, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Silvia","family":"G\u00f3mez-Coca","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Texas A&M University, P.O. Box 30012, College Station, Texas 77842, United States"},{"name":"Department of Chemistry, King\u2019s College London, 7 Trinity Street, London SE1 1DB, U.K."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thomas R.","family":"Ioerger","sequence":"additional","affiliation":[{"name":"Department of Computer Science and Engineering, Texas A&M University, 3112 TAMU, College Station, Texas 77842, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5767-2367","authenticated-orcid":true,"given":"James C.","family":"Sacchettini","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Texas A&M University, P.O. Box 30012, College Station, Texas 77842, United States"},{"name":"Department of Biochemistry and Biophysics, Texas A&M University, 3112 TAMU, College Station, Texas 77842, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7824-6906","authenticated-orcid":true,"given":"Steven E.","family":"Wheeler","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Texas A&M University, P.O. Box 30012, College Station, Texas 77842, United States"},{"name":"Center for Computational Quantum Chemistry, Department of Chemistry, University of Georgia, 140 Cedar Street, Athens, Georgia 30602-2556, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5728-7805","authenticated-orcid":true,"given":"Kim R.","family":"Dunbar","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Texas A&M University, P.O. Box 30012, College Station, Texas 77842, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2018,8,23]]},"reference":[{"key":"ref1\/cit1","unstructured":"Global\nTuberculosis Report 2017; World Health Organization: Tuberculosis Publications Web Site, 2017. http:\/\/www.who.int\/tb\/publications\/global_report\/en\/ (accessed Feb 6, 2018)."},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.tube.2003.08.019"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/nrmicro1816"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1124\/pr.112.007336"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00137"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/cr300222d"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1039\/C5SC01386K"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0075245"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.tube.2014.10.003"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2012.09.018"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/nrd2201"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1038\/35021074"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1038\/nm1252"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1110\/ps.062300206"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M209248200"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1039\/B614208G"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ja025693t"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ja017449s"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(02)00709-1"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2017.08.050"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1007\/s11224-017-0954-7"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/ar300265y"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ar300109n"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201304995"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/S0076-6879(97)76066-X"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444902015391"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444911001314"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444910007493"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444902016657"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-007-0310-x"},{"key":"ref31\/cit31","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, \u00d6.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J.\n                      Gaussian 09\n                      , Revision B.01; Gaussian, Inc.: Wallingford, CT, USA, 2009."},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ct900639j"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/ja903653j"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/jp1010549"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.6b06276"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.8b00417","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,16]],"date-time":"2023-04-16T08:55:42Z","timestamp":1681635342000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.8b00417"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,8,23]]},"references-count":35,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2018,10,22]]}},"alternative-id":["10.1021\/acs.jcim.8b00417"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.8b00417","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,8,23]]}}}