{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,6]],"date-time":"2026-03-06T20:11:07Z","timestamp":1772827867519,"version":"3.50.1"},"reference-count":40,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2025,6,10]],"date-time":"2025-06-10T00:00:00Z","timestamp":1749513600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/100009619","name":"Japan Agency for Medical Research and Development","doi-asserted-by":"publisher","award":["JP23ama121023"],"award-info":[{"award-number":["JP23ama121023"]}],"id":[{"id":"10.13039\/100009619","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100009619","name":"Japan Agency for Medical Research and Development","doi-asserted-by":"publisher","award":["JP23ama121030"],"award-info":[{"award-number":["JP23ama121030"]}],"id":[{"id":"10.13039\/100009619","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100009619","name":"Japan Agency for Medical Research and Development","doi-asserted-by":"publisher","award":["JP23fk0310517"],"award-info":[{"award-number":["JP23fk0310517"]}],"id":[{"id":"10.13039\/100009619","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,6,23]]},"DOI":"10.1021\/acs.jcim.5c00592","type":"journal-article","created":{"date-parts":[[2025,6,10]],"date-time":"2025-06-10T08:51:04Z","timestamp":1749545464000},"page":"6287-6297","source":"Crossref","is-referenced-by-count":3,"title":["Quantitative Structure\u2013Activity Relationships for Human Galectin-3 Inhibitors: Insights from Quantum Chemical Interaction Energy Terms"],"prefix":"10.1021","volume":"65","author":[{"given":"Tomohide","family":"Masuda","sequence":"first","affiliation":[{"name":"Graduate School of Medical Life Science","place":["Yokohama, Japan"]},{"name":"Yokohama City University","place":["Yokohama, Japan"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0742-3896","authenticated-orcid":true,"given":"Chiduru","family":"Watanabe","sequence":"additional","affiliation":[{"name":"RIKEN, Center for Biosystems Dynamics Research, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4392-8741","authenticated-orcid":true,"given":"Koichiro","family":"Kato","sequence":"additional","affiliation":[{"name":"Department of Applied Chemistry, Graduate School of Engineering, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan"},{"name":"Center for Molecular Systems, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3761-9504","authenticated-orcid":true,"given":"Teruki","family":"Honma","sequence":"additional","affiliation":[{"name":"RIKEN, Center for Biosystems Dynamics Research, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan"},{"name":"RIKEN, Center for Computational Science, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6580-7185","authenticated-orcid":true,"given":"Masateru","family":"Ohta","sequence":"additional","affiliation":[{"name":"RIKEN, Center for Biosystems Dynamics Research, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan"},{"name":"RIKEN, Center for Computational Science, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3199-6931","authenticated-orcid":true,"given":"Mitsunori","family":"Ikeguchi","sequence":"additional","affiliation":[{"name":"Graduate School of Medical Life Science","place":["Yokohama, Japan"]},{"name":"Yokohama City University","place":["Yokohama, Japan"]},{"name":"RIKEN, Center for Computational Science, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan"}]}],"member":"316","published-online":{"date-parts":[[2025,6,10]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(17)31891-4"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.2174\/092986706779026219"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1111\/j.1365-3083.2007.01986.x"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1139\/cjpp-2015-0284"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1183\/13993003.02559-2020"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.ceb.2011.05.001"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1002\/cbic.201600285"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1023\/B:GLYC.0000014072.34840.04"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.0c02001"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202003143"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/srep29457"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ja043475p"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(99)00874-X"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","DOI":"10.1201\/9781420078497","volume-title":"The Fragment Molecular Orbital Method: Practical Application to Large Molecular System","author":"Fedorov D. G.","year":"2009"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1039\/C4CP00316K"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1248\/cpb.c22-00866"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20496"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.2477\/jccj.2014-0039"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.2c03768"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00283"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2020.107695"},{"key":"ref22\/cit22","unstructured":"https:\/\/www.rcsb.org\/."},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ja105852y"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0025007"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2017.05.150"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b01626"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b11099"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jacsau.0c00094"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201800525"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202100800"},{"key":"ref31\/cit31","unstructured":"Molecular\nOperating Environment (MOE); Chemical Computing\nGroup ULC: 910\u20131010\nSherbrooke St. W., Montreal, QC H3A 2R7, 2024."},{"key":"ref32\/cit32","unstructured":"BioStation: ABINIT-MP and BioStation Viewer, 2019. http:\/\/www.ciss.iis.u-tokyo.ac.jp\/riss\/dl\/download\/index.php. (accessed on February 20, 2019) http:\/\/www.ciss.iis.u-tokyo.ac.jp\/english\/dl\/(accessed\non February 20, 2019)."},{"key":"ref33\/cit33","unstructured":"MIZUHO\/BioStation\nViewer 3.0; Mizuho\nInformation and Research Institute Inc., 2013."},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2010.03.001"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c01169"},{"key":"ref36\/cit36","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"JMLR"},{"key":"ref37\/cit37","volume-title":"Gaussian 16","author":"Frisch M. J.","year":"2016"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c01659"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c01330"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01062"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00592","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00592","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,23]],"date-time":"2025-06-23T08:11:54Z","timestamp":1750666314000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c00592"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,6,10]]},"references-count":40,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2025,6,23]]}},"alternative-id":["10.1021\/acs.jcim.5c00592"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c00592","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,6,10]]}}}