{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T01:48:50Z","timestamp":1760147330411,"version":"build-2065373602"},"reference-count":49,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2023,1,25]],"date-time":"2023-01-25T00:00:00Z","timestamp":1674604800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Conselleria de Cultura, Educaci\u00f3n e Universidade (Xunta de Galicia)","award":["ED431C 2022\/03-GRC","ED431G2019\/06","ED481B-2019-032","UID\/QUI\/50006\/2020"],"award-info":[{"award-number":["ED431C 2022\/03-GRC","ED431G2019\/06","ED481B-2019-032","UID\/QUI\/50006\/2020"]}]},{"name":"Xunta de Galicia (Centro singular de investigaci\u00f3;n de Galicia accreditation 2019\u20132022)","award":["ED431C 2022\/03-GRC","ED431G2019\/06","ED481B-2019-032","UID\/QUI\/50006\/2020"],"award-info":[{"award-number":["ED431C 2022\/03-GRC","ED431G2019\/06","ED481B-2019-032","UID\/QUI\/50006\/2020"]}]},{"name":"European Union (European Regional Development Fund\u2014ERDF)","award":["ED431C 2022\/03-GRC","ED431G2019\/06","ED481B-2019-032","UID\/QUI\/50006\/2020"],"award-info":[{"award-number":["ED431C 2022\/03-GRC","ED431G2019\/06","ED481B-2019-032","UID\/QUI\/50006\/2020"]}]},{"DOI":"10.13039\/501100000780","name":"Xunta de Galicia","doi-asserted-by":"publisher","award":["ED431C 2022\/03-GRC","ED431G2019\/06","ED481B-2019-032","UID\/QUI\/50006\/2020"],"award-info":[{"award-number":["ED431C 2022\/03-GRC","ED431G2019\/06","ED481B-2019-032","UID\/QUI\/50006\/2020"]}],"id":[{"id":"10.13039\/501100000780","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"FCT\/MCTES through national funds","doi-asserted-by":"publisher","award":["ED431C 2022\/03-GRC","ED431G2019\/06","ED481B-2019-032","UID\/QUI\/50006\/2020"],"award-info":[{"award-number":["ED431C 2022\/03-GRC","ED431G2019\/06","ED481B-2019-032","UID\/QUI\/50006\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Developing models able to predict interactions between drugs and enzymes is a primary goal in computational biology since these models may be used for predicting both new active drugs and the interactions between known drugs on untested targets. With the compilation of a large dataset of drug\u2013enzyme pairs (62,524), we recognized a unique opportunity to attempt to build a novel multi-target machine learning (MTML) quantitative structure-activity relationship (QSAR) model for probing interactions among different drugs and enzyme targets. To this end, this paper presents an MTML-QSAR model based on using the features of topological drugs together with the artificial neural network (ANN) multi-layer perceptron (MLP). Validation of the final best model found was carried out by internal cross-validation statistics and other relevant diagnostic statistical parameters. The overall accuracy of the derived model was found to be higher than 96%. Finally, to maximize the diffusion of this model, a public and accessible tool has been developed to allow users to perform their own predictions. The developed web-based tool is public accessible and can be downloaded as free open-source software.<\/jats:p>","DOI":"10.3390\/molecules28031182","type":"journal-article","created":{"date-parts":[[2023,1,26]],"date-time":"2023-01-26T01:30:30Z","timestamp":1674696630000},"page":"1182","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["MOZART, a QSAR Multi-Target Web-Based Tool to Predict Multiple Drug\u2013Enzyme Interactions"],"prefix":"10.3390","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0301-9407","authenticated-orcid":false,"given":"Riccardo","family":"Concu","sequence":"first","affiliation":[{"name":"LAQV@REQUIMTE\/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3375-8670","authenticated-orcid":false,"given":"Maria Nat\u00e1lia Dias Soeiro","family":"Cordeiro","sequence":"additional","affiliation":[{"name":"LAQV@REQUIMTE\/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1349-6562","authenticated-orcid":false,"given":"Mart\u00edn","family":"P\u00e9rez-P\u00e9rez","sequence":"additional","affiliation":[{"name":"CINBIO, Department of Computer Science, ESEI\u2014Escuela Superior de Ingenier\u00eda Inform\u00e1tica, Universidade de Vigo, 32004 Ourense, Spain"},{"name":"SING Research Group, Galicia Sur Health Research Institute (IIS Galicia Sur), SERGAS-UVIGO, 36213 Vigo, Spain"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3943-8013","authenticated-orcid":false,"given":"Florentino","family":"Fdez-Riverola","sequence":"additional","affiliation":[{"name":"CINBIO, Department of Computer Science, ESEI\u2014Escuela Superior de Ingenier\u00eda Inform\u00e1tica, Universidade de Vigo, 32004 Ourense, Spain"},{"name":"SING Research Group, Galicia Sur Health Research Institute (IIS Galicia Sur), SERGAS-UVIGO, 36213 Vigo, Spain"}]}],"member":"1968","published-online":{"date-parts":[[2023,1,25]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"4294","DOI":"10.1021\/bi061056u","article-title":"Molecular basis for substrate selectivity and specificity by an LPS biosynthetic enzyme","volume":"46","author":"Zou","year":"2007","journal-title":"Biochemistry"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"2935","DOI":"10.1016\/j.febslet.2006.03.080","article-title":"Molecular pathology of breast apocrine carcinomas: A protein expression signature specific for benign apocrine metaplasia","volume":"580","author":"Celis","year":"2006","journal-title":"FEBS Lett."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"26832","DOI":"10.1074\/jbc.M702640200","article-title":"Statins reduce amyloid-beta production through inhibition of protein isoprenylation","volume":"282","author":"Ostrowski","year":"2007","journal-title":"J. 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