{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,21]],"date-time":"2026-04-21T01:22:50Z","timestamp":1776734570874,"version":"3.51.2"},"reference-count":33,"publisher":"American Chemical Society (ACS)","issue":"3","funder":[{"DOI":"10.13039\/100000153","name":"National Science Foundation","doi-asserted-by":"publisher","award":["ABI-1262491"],"award-info":[{"award-number":["ABI-1262491"]}],"id":[{"id":"10.13039\/100000153","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100007863","name":"Rice University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100007863","id-type":"DOI","asserted-by":"publisher"}]},{"name":"National Center of Scientific Research - Demokritos"},{"name":"Ken Kennedy Institute for Information Technology Andrew Ladd Graduate Fellowship"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2019,3,25]]},"DOI":"10.1021\/acs.jcim.8b00434","type":"journal-article","created":{"date-parts":[[2018,11,30]],"date-time":"2018-11-30T17:10:05Z","timestamp":1543597805000},"page":"1121-1135","source":"Crossref","is-referenced-by-count":15,"title":["Machine Learning Guided Atom Mapping of Metabolic Reactions"],"prefix":"10.1021","volume":"59","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4746-8706","authenticated-orcid":true,"given":"Eleni E.","family":"Litsa","sequence":"first","affiliation":[{"name":"Department of Computer Science, Rice University, 6100 Main Street, Houston, Texas 77005, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Matthew I.","family":"Pe\u00f1a","sequence":"additional","affiliation":[{"name":"Department of BioSciences, Rice University, 6100 Main Street, Houston, Texas 77005, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0451-2797","authenticated-orcid":true,"given":"Mark","family":"Moll","sequence":"additional","affiliation":[{"name":"Department of Computer Science, Rice University, 6100 Main Street, Houston, Texas 77005, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2459-589X","authenticated-orcid":true,"given":"George","family":"Giannakopoulos","sequence":"additional","affiliation":[{"name":"SKEL Lab, Institute of Informatics and Telecommunications, NCSR Demokritos, Agia Paraskevi 15310, Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"George N.","family":"Bennett","sequence":"additional","affiliation":[{"name":"Department of BioSciences, Rice University, 6100 Main Street, Houston, Texas 77005, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0699-8038","authenticated-orcid":true,"given":"Lydia E.","family":"Kavraki","sequence":"additional","affiliation":[{"name":"Department of Computer Science, Rice University, 6100 Main Street, Houston, Texas 77005, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2018,11,30]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1101\/gr.1212003"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btq223"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-017-0239-6"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btw617"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/bp00029a006"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/bit.23070"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/ci400442f"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","unstructured":"Moock, T. E.; Nourse, J. G.; Grier, D.; Hounshell, W. D. In  Chemical Structures; Warr, W., Ed. Springer-Verlag: Heidelberg, Berlin, 1988; pp 303\u2013313.","DOI":"10.1007\/978-3-642-73975-0_33"},{"key":"ref9\/cit9","volume-title":"Chemical Graph Theory: Introduction and Fundamentals","author":"Bonchev D.","year":"1991"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1089\/1066527041410337"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/ci7004324"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ci3002217"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.27"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkt1103"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-14-112"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/ci200351b"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1140"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1023\/A:1021271615909"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btw096"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/ci5003922"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/anie.198004953"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/ci700433d"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ci400326p"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-017-0223-1"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2018.05.010"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2016.06.013"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btn405"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ci300418q"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1023\/A:1010933404324"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1023\/A:1022643204877"},{"key":"ref31\/cit31","unstructured":"Maher, S. J.  SCIP Optimization Suite 4.0; Zuse Institute Berlin, 2017."},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1038\/nbt.4072"},{"key":"ref33\/cit33","first-page":"415","volume":"2","author":"Forster M.","year":"2002","journal-title":"In Silico Biology"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.8b00434","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,28]],"date-time":"2023-04-28T01:17:30Z","timestamp":1682644650000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.8b00434"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,11,30]]},"references-count":33,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2019,3,25]]}},"alternative-id":["10.1021\/acs.jcim.8b00434"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.8b00434","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,11,30]]}}}