{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,31]],"date-time":"2026-07-31T08:01:38Z","timestamp":1785484898786,"version":"3.56.0"},"reference-count":32,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2026,1,21]],"date-time":"2026-01-21T00:00:00Z","timestamp":1768953600000},"content-version":"vor","delay-in-days":20,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,1,1]],"date-time":"2026-01-01T00:00:00Z","timestamp":1767225600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp;amp; Biodiversity"],"published-print":{"date-parts":[[2026,1]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>The continuous emergence of novel psychoactive substances (NPS) poses significant challenges to drug discovery, regulation, and public health. In this study, a computational chemometric approach was applied to evaluate 134 opioids belonging to the NPS class using ACD\/Percepta software. Parameters that were predicted are physicochemical characteristics, ADME (Absorption, Distribution, Metabolism, and Excretion) profiles, and toxicity endpoints. Data pre\u2010processing involved standardization, outlier detection via Grubbs\u2019 test, and distribution assessment using the Kolmogorov\u2013Smirnov test. Multivariate statistical analyses (MANOVA, discriminant analysis, and principal component analysis) revealed significant correlations between Lipinski and lead\u2010likeness violations and parameters such as log P, molecular weight, solubility, protein binding, blood\u2013brain barrier penetration, metabolic stability, P\u2010glycoprotein interaction, and cytochrome P450 inhibition. Discriminant analysis achieved up to 100% classification accuracy for certain parameter combinations, suggesting that log P and molecular weight alone can reliably predict broader ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiles. These results demonstrate the utility of integrating in silico prediction platforms with chemometric methods to prioritize candidate compounds for further experimental evaluation, thereby supporting efficient lead selection within the opioid NPS class.<\/jats:p>","DOI":"10.1002\/cbdv.202503040","type":"journal-article","created":{"date-parts":[[2026,1,21]],"date-time":"2026-01-21T18:10:57Z","timestamp":1769019057000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Computational Approach to Select Lead\u2010Like Compounds From an Opioid Class of Novel Psychoactive Substances"],"prefix":"10.1002","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1248-5864","authenticated-orcid":false,"given":"Biljana","family":"Arsi\u0107","sequence":"first","affiliation":[{"name":"Department of Chemistry Faculty of Sciences and Mathematics The University of Ni\u0161  Ni\u0161 Republic of Serbia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ru\u017eica","family":"Mici\u0107","sequence":"additional","affiliation":[{"name":"Department of Chemistry Faculty of Sciences and Mathematics, University of Pri\u0161tina in Kosovska Mitrovica  Kosovska Mitrovica Republic of Serbia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Emilija","family":"Kosti\u0107","sequence":"additional","affiliation":[{"name":"Department of Pharmacy Faculty of Medicine University of Ni\u0161  Ni\u0161 Republic of Serbia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aleksandar","family":"Mici\u0107","sequence":"additional","affiliation":[{"name":"Department of Electrical Engineering Faculty of Technical Sciences University of Pristina Kosovska Mitrovica  Republic of Serbia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vera","family":"Luki\u0107","sequence":"additional","affiliation":[{"name":"Institute of Forensic Medicine, Faculty of\u00a0Medicine University of\u00a0Belgrade  Belgrade Republic of Serbia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,1,21]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1515\/chem-2021-0196"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-025-06154-y"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/s42001-024-00356-6"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jad.2022.10.005"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12982-025-00879-x"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1109\/ACCESS.2025.3566440"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.3390\/brainsci14040334"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00204-015-1513-x"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-981-10-5187-6_8"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00216-023-05057-z"},{"issue":"2","key":"e_1_2_9_12_1","first-page":"211","article-title":"Chemometrics in Analytical Chemistry","volume":"9","author":"Voncina D. 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