{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,24]],"date-time":"2025-12-24T12:25:19Z","timestamp":1766579119626,"version":"3.37.3"},"reference-count":39,"publisher":"IOP Publishing","issue":"2","license":[{"start":{"date-parts":[[2020,5,19]],"date-time":"2020-05-19T00:00:00Z","timestamp":1589846400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2020,5,19]],"date-time":"2020-05-19T00:00:00Z","timestamp":1589846400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/iopscience.iop.org\/info\/page\/text-and-data-mining"}],"funder":[{"name":"Ontario Centre of Excellence TalentEdge Data Analytics Internship"}],"content-domain":{"domain":["iopscience.iop.org"],"crossmark-restriction":false},"short-container-title":["Mach. Learn.: Sci. Technol."],"published-print":{"date-parts":[[2020,6,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>The prediction of absorption, distribution, metabolism, excretion, and toxicity (ADMET) of small molecules from their molecular structure is a central problem in medicinal chemistry with great practical importance in drug discovery. Creating predictive models conventionally requires substantial trial-and-error for the selection of molecular representations, machine learning (ML) algorithms, and hyperparameter tuning. A generally applicable method that performs well on all datasets without tuning would be of great value but is currently lacking. Here, we describe pareto-optimal embedded modeling (POEM), a similarity-based method for predicting molecular properties. POEM is a non-parametric, supervised ML algorithm developed to generate reliable predictive models without need for optimization. POEM\u2019s predictive strength is obtained by combining multiple different representations of molecular structures in a context-specific manner, while maintaining low dimensionality. We benchmark POEM relative to industry-standard ML algorithms and published results across 17 classifications tasks. POEM performs well in all cases and reduces the risk of overfitting.<\/jats:p>","DOI":"10.1088\/2632-2153\/ab891b","type":"journal-article","created":{"date-parts":[[2020,4,14]],"date-time":"2020-04-14T22:30:32Z","timestamp":1586903432000},"page":"025008","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":10,"title":["Predicting drug properties with parameter-free machine learning: pareto-optimal embedded modeling (POEM)"],"prefix":"10.1088","volume":"1","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6716-7177","authenticated-orcid":false,"given":"Andrew E","family":"Brereton","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4117-0340","authenticated-orcid":false,"given":"Stephen","family":"MacKinnon","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhaleh","family":"Safikhani","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shawn","family":"Reeves","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sana","family":"Alwash","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Vijay","family":"Shahani","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6985-9919","authenticated-orcid":false,"given":"Andreas","family":"Windemuth","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"266","published-online":{"date-parts":[[2020,5,19]]},"reference":[{"key":"mlstab891bbib1","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1177\/009286158401800203","article-title":"QSAR\u2014origins and present status: a historical perspective","volume":"18","author":"Craig","year":"1984","journal-title":"Drug Inf. 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Published by IOP Publishing Ltd","name":"copyright_information","label":"Copyright Information"},{"value":"2019-12-05","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2020-04-14","name":"date_accepted","label":"Date Accepted","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"2020-05-19","name":"date_epub","label":"Online publication date","group":{"name":"publication_dates","label":"Publication dates"}}]}}