{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T10:57:12Z","timestamp":1766401032986,"version":"build-2065373602"},"reference-count":53,"publisher":"American Chemical Society (ACS)","issue":"20","license":[{"start":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T00:00:00Z","timestamp":1760313600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T00:00:00Z","timestamp":1760313600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T00:00:00Z","timestamp":1760313600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100012601","name":"South China Agricultural University","doi-asserted-by":"publisher","award":["20173326"],"award-info":[{"award-number":["20173326"]}],"id":[{"id":"10.13039\/501100012601","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Construction Plan of Guangdong Province High-Level Universities"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,10,27]]},"DOI":"10.1021\/acs.jcim.5c01225","type":"journal-article","created":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T05:49:28Z","timestamp":1760334568000},"page":"10844-10854","source":"Crossref","is-referenced-by-count":1,"title":["FragOPT: An ML-Driven Computational Workflow for Rational Fragments Optimization Toward Lead Compounds"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6665-7054","authenticated-orcid":true,"given":"Xiaoyan","family":"Wu","sequence":"first","affiliation":[{"name":"Key Laboratory for Bio-Based Materials and Energy of Ministry of Education, College of Materials and Energy","place":["Guangzhou, China"]},{"name":"South China Agricultural University","place":["Guangzhou, China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Luming","family":"Meng","sequence":"additional","affiliation":[{"name":"Key Laboratory for Bio-Based Materials and Energy of Ministry of Education, College of Materials and Energy","place":["Guangzhou, China"]},{"name":"South China Agricultural University","place":["Guangzhou, China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jianqiang","family":"Zheng","sequence":"additional","affiliation":[{"name":"Key Laboratory for Bio-Based Materials and Energy of Ministry of Education, College of Materials and Energy","place":["Guangzhou, China"]},{"name":"South China Agricultural University","place":["Guangzhou, China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Junwen","family":"Huang","sequence":"additional","affiliation":[{"name":"Key Laboratory for Bio-Based Materials and Energy of Ministry of Education, College of Materials and Energy","place":["Guangzhou, China"]},{"name":"South China Agricultural University","place":["Guangzhou, China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yongbin","family":"Huang","sequence":"additional","affiliation":[{"name":"Key Laboratory for Bio-Based Materials and Energy of Ministry of Education, College of Materials and Energy","place":["Guangzhou, China"]},{"name":"South China Agricultural University","place":["Guangzhou, China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5947-2286","authenticated-orcid":true,"given":"Bingfeng","family":"Wang","sequence":"additional","affiliation":[{"name":"Key Laboratory for Bio-Based Materials and Energy of Ministry of Education, College of Materials and Energy","place":["Guangzhou, China"]},{"name":"South China Agricultural University","place":["Guangzhou, China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Boping","family":"Liu","sequence":"additional","affiliation":[{"name":"Key Laboratory for Bio-Based Materials and Energy of Ministry of Education, College of Materials and Energy","place":["Guangzhou, China"]},{"name":"South China Agricultural University","place":["Guangzhou, China"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0934-1031","authenticated-orcid":true,"given":"Yulong","family":"Jin","sequence":"additional","affiliation":[{"name":"Key Laboratory for Bio-Based Materials and Energy of Ministry of Education, College of Materials and Energy","place":["Guangzhou, China"]},{"name":"South China Agricultural University","place":["Guangzhou, China"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2025,10,13]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-019-0024-5"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-023-05905-z"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2017.08.010"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2011.05.008"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/nrd2220"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/ci700424b"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2022.920747"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.3390\/ph15050613"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2024.1503593"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2002.12826"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbae358"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-022-00582-y"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-023-00694-z"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-022-00598-4"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1007\/s11030-025-11133-6"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-024-82483-8"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.9b01101"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-020-00314-0"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2024.136325"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.3390\/molecules24112071"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/jcp.27172"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2223-y"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-47011-2"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-020-00429-4"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1023\/A:1010933404324"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1145\/1961189.1961199"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1162\/neco.1997.9.8.1735"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/0893-6080(89)90020-8"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","unstructured":"Chen, T.; Guestrin, C. XGBoost: A Scalable Tree Boosting System. In\n                      Proceedings of the 22nd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining; ACM: San Francisco California USA\n                      ; ACM, 2016; pp 785\u2013794.","DOI":"10.1145\/2939672.2939785"},{"volume-title":"A Value for N-Person Games","year":"1953","author":"Shapley L. S.","key":"ref30\/cit30"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-15571-7"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00103"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1243"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1802.04364"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkac956"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b00293"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1002\/elps.1150181505"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200800178"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-1-8"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/ci990307l"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkab294"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/jm020017n"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1016\/j.addr.2016.04.029"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00443"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1779818"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.3390\/ijms22094766"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00645"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/ct300418h"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00194"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.3390\/ijms24021280"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2020.595273"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.3390\/biology10010002"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01225","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01225","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,27]],"date-time":"2025-10-27T08:11:35Z","timestamp":1761552695000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c01225"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,10,13]]},"references-count":53,"journal-issue":{"issue":"20","published-print":{"date-parts":[[2025,10,27]]}},"alternative-id":["10.1021\/acs.jcim.5c01225"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c01225","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2025,10,13]]}}}