{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,12]],"date-time":"2026-06-12T23:15:45Z","timestamp":1781306145304,"version":"3.54.1"},"reference-count":64,"publisher":"Oxford University Press (OUP)","issue":"8","license":[{"start":{"date-parts":[[2019,12,26]],"date-time":"2019-12-26T00:00:00Z","timestamp":1577318400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/open_access\/funder_policies\/chorus\/standard_publication_model"}],"funder":[{"name":"Blue Sky Initiative from the College of University of Michigan","award":["ARO W911NF-19-1-0269"],"award-info":[{"award-number":["ARO W911NF-19-1-0269"]}]},{"name":"Blue Sky Initiative from the College of University of Michigan","award":["ARO W911NF-14-1-0359"],"award-info":[{"award-number":["ARO W911NF-14-1-0359"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,4,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:sec>\n                  <jats:title>Motivation<\/jats:title>\n                  <jats:p>Understanding the mechanisms and structural mappings between molecules and pathway classes are critical for design of reaction predictors for synthesizing new molecules. This article studies the problem of prediction of classes of metabolic pathways (series of chemical reactions occurring within a cell) in which a given biochemical compound participates. We apply a hybrid machine learning approach consisting of graph convolutional networks used to extract molecular shape features as input to a random forest classifier. In contrast to previously applied machine learning methods for this problem, our framework automatically extracts relevant shape features directly from input SMILES representations, which are atom-bond specifications of chemical structures composing the molecules.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Results<\/jats:title>\n                  <jats:p>Our method is capable of correctly predicting the respective metabolic pathway class of 95.16% of tested compounds, whereas competing methods only achieve an accuracy of 84.92% or less. Furthermore, our framework extends to the task of classification of compounds having mixed membership in multiple pathway classes. Our prediction accuracy for this multi-label task is 97.61%. We analyze the relative importance of various global physicochemical features to the pathway class prediction problem and show that simple linear\/logistic regression models can predict the values of these global features from the shape features extracted using our framework.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Availability and implementation<\/jats:title>\n                  <jats:p>https:\/\/github.com\/baranwa2\/MetabolicPathwayPrediction.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Supplementary information<\/jats:title>\n                  <jats:p>Supplementary data are available at Bioinformatics online.<\/jats:p>\n               <\/jats:sec>","DOI":"10.1093\/bioinformatics\/btz954","type":"journal-article","created":{"date-parts":[[2019,12,22]],"date-time":"2019-12-22T12:07:55Z","timestamp":1577016475000},"page":"2547-2553","source":"Crossref","is-referenced-by-count":97,"title":["A deep learning architecture for metabolic pathway prediction"],"prefix":"10.1093","volume":"36","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9354-2826","authenticated-orcid":false,"given":"Mayank","family":"Baranwal","sequence":"first","affiliation":[{"name":"Department of Electrical Engineering and Computer Science, University of Michigan , Ann Arbor, MI 48109, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abram","family":"Magner","sequence":"additional","affiliation":[{"name":"Department of Computer Science, University at Albany , SUNY, Albany, NY 12222, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Paolo","family":"Elvati","sequence":"additional","affiliation":[{"name":"Department of Mechanical Engineering"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jacob","family":"Saldinger","sequence":"additional","affiliation":[{"name":"Department of Mechanical Engineering"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Angela","family":"Violi","sequence":"additional","affiliation":[{"name":"Department of Mechanical Engineering"},{"name":"Department of Chemical Engineering and Biophysics, University of Michigan , Ann Arbor, MI 48109, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alfred O","family":"Hero","sequence":"additional","affiliation":[{"name":"Department of Electrical Engineering and Computer Science, University of Michigan , Ann Arbor, MI 48109, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2019,12,26]]},"reference":[{"key":"2023013110262693500_btz954-B1","doi-asserted-by":"crossref","first-page":"2634","DOI":"10.1093\/bioinformatics\/bty1035","article-title":"Systematic selection of chemical fingerprint features improves the Gibbs energy prediction of biochemical reactions","volume":"35","author":"Alazmi","year":"2018","journal-title":"Bioinformatics"},{"key":"2023013110262693500_btz954-B2","doi-asserted-by":"crossref","first-page":"e0158896","DOI":"10.1371\/journal.pone.0158896","article-title":"Prediction of metabolic pathway involvement in prokaryotic UniProtKB data by association rule mining","volume":"11","author":"Boudellioua","year":"2016","journal-title":"PLoS One"},{"key":"2023013110262693500_btz954-B3","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1023\/A:1010933404324","article-title":"Random forests","volume":"45","author":"Breiman","year":"2001","journal-title":"Mach. 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