{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,30]],"date-time":"2026-04-30T16:24:09Z","timestamp":1777566249949,"version":"3.51.4"},"reference-count":46,"publisher":"American Chemical Society (ACS)","issue":"2","funder":[{"DOI":"10.13039\/501100002855","name":"Ministry of Science and Technology of the People's Republic of China","doi-asserted-by":"publisher","award":["2012AA020308"],"award-info":[{"award-number":["2012AA020308"]}],"id":[{"id":"10.13039\/501100002855","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100002429","name":"Amgen","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100002429","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006469","name":"Fundo para o Desenvolvimento das Ci?ncias e da Tecnologia","doi-asserted-by":"publisher","award":["055\/2013\/A2"],"award-info":[{"award-number":["055\/2013\/A2"]}],"id":[{"id":"10.13039\/501100006469","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21072213"],"award-info":[{"award-number":["21072213"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21102168"],"award-info":[{"award-number":["21102168"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["81172984"],"award-info":[{"award-number":["81172984"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["81430083"],"award-info":[{"award-number":["81430083"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2016,2,22]]},"DOI":"10.1021\/acs.jcim.5b00691","type":"journal-article","created":{"date-parts":[[2016,1,23]],"date-time":"2016-01-23T00:50:37Z","timestamp":1453510237000},"page":"435-453","source":"Crossref","is-referenced-by-count":23,"title":["AutoT&amp;T v.2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization"],"prefix":"10.1021","volume":"56","author":[{"given":"Yan","family":"Li","sequence":"first","affiliation":[{"name":"State\rKey Laboratory of Bioorganic and Natural Products Chemistry, Collaborative\rInnovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai 200032, People\u2019s Republic of China"}]},{"given":"Zhixiong","family":"Zhao","sequence":"additional","affiliation":[{"name":"State\rKey Laboratory of Bioorganic and Natural Products Chemistry, Collaborative\rInnovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai 200032, People\u2019s Republic of China"}]},{"given":"Zhihai","family":"Liu","sequence":"additional","affiliation":[{"name":"State\rKey Laboratory of Bioorganic and Natural Products Chemistry, Collaborative\rInnovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai 200032, People\u2019s Republic of China"}]},{"given":"Minyi","family":"Su","sequence":"additional","affiliation":[{"name":"State\rKey Laboratory of Bioorganic and Natural Products Chemistry, Collaborative\rInnovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai 200032, People\u2019s Republic of China"}]},{"given":"Renxiao","family":"Wang","sequence":"additional","affiliation":[{"name":"State\rKey Laboratory of Bioorganic and Natural Products Chemistry, Collaborative\rInnovation Center of Chemistry for Life Sciences, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 345 Lingling Road, Shanghai 200032, People\u2019s Republic of China"},{"name":"State\rKey Laboratory of Quality Research in Chinese Medicine, Macau Institute\rfor Applied Research in Medicine and Health, Macau University of Science and Technology, Macau, People\u2019s Republic of China"}]}],"member":"316","published-online":{"date-parts":[[2016,2,3]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/nrd1799"},{"key":"ref2\/cit2","first-page":"365","volume":"11","author":"Mauser H.","year":"2008","journal-title":"Curr. Opin. Drug Discovery Dev."},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1517\/17460441.2010.497534"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.2174\/156802610790232305"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/jm00072a011"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1007\/BF00141573"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540141008"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1007\/BF00124387"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/jm070750k"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/ci00017a027"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1007\/BF00124457"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1007\/BF00117275"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/jm00049a019"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1007\/BF00124404"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1007\/s0089400060498"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/ci100350u"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/jm0492296"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201400056"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/jm030809x"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/ci9000458"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1002380"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/ci400078g"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ci200036m"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/ci400731w"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/jm030543u"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/1074-5521(95)90050-0"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1177\/1087057105281365"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ci970429i"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/jm9602928"},{"key":"ref30\/cit30","unstructured":"Liu, Z.; Zhao, Z.; Zhao, Y.; Li, Y.; Wang, R.AutoT&T version 2.0.http:\/\/www.sioc-ccbg.ac.cn\/software\/att2(accessed November 2015) ."},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540100804"},{"key":"ref32\/cit32","unstructured":"Case, D. A.; Darden, T. A.; Cheatham, T. E.; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Merz, K. M.; Pearlman, D. A.; Crowley, M.; Walker, R. C.; Zhang, W.; Wang, B.; Hayik, S.; Roitberg, A.; Seabra, G.; Wong, K. F.; Paesani, F.; Wu, X.; Brozell, S.; Tsui, V.; Gohlke, H.; Yang, L.; Tan, C.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Mathews, D. H.; Schafmeister, C.; Ross, W. S.; Kollman, P. A.AMBER 9;University of California:San Francisco, 2006."},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1038\/nature01370"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/ci700257y"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1016\/S0169-409X(00)00129-0"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.2174\/0929867321666140915142809"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkt1068"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btu626"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2005.03.034"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/jm301537p"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/jm8008597"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/jm980343w"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/ci300068m"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.1666"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2010.04.007"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/jm020002p"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5b00691","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,22]],"date-time":"2023-04-22T08:32:34Z","timestamp":1682152354000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5b00691"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,2,3]]},"references-count":46,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2016,2,22]]}},"alternative-id":["10.1021\/acs.jcim.5b00691"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5b00691","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2016,2,3]]}}}