{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,4]],"date-time":"2026-03-04T21:27:53Z","timestamp":1772659673513,"version":"3.50.1"},"reference-count":68,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2015,3,17]],"date-time":"2015-03-17T00:00:00Z","timestamp":1426550400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia (FCT)","award":["PTDC\/QUI-QUI\/119116\/2010"],"award-info":[{"award-number":["PTDC\/QUI-QUI\/119116\/2010"]}]},{"name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia (FCT)","award":["PEst-C\/EQB\/LA0006\/2013"],"award-info":[{"award-number":["PEst-C\/EQB\/LA0006\/2013"]}]},{"DOI":"10.13039\/501100002924","name":"FEDER","doi-asserted-by":"publisher","award":["PTDC\/QUI-QUI\/119116\/2010"],"award-info":[{"award-number":["PTDC\/QUI-QUI\/119116\/2010"]}],"id":[{"id":"10.13039\/501100002924","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002924","name":"FEDER","doi-asserted-by":"publisher","award":["PEst-C\/EQB\/LA0006\/2013"],"award-info":[{"award-number":["PEst-C\/EQB\/LA0006\/2013"]}],"id":[{"id":"10.13039\/501100002924","id-type":"DOI","asserted-by":"publisher"}]},{"name":"EU 7th Framework Programme","award":["PCOFUND-GA-2009-246542"],"award-info":[{"award-number":["PCOFUND-GA-2009-246542"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>A Quantitative Structure-Activity Relationship (QSAR) approach for classification was used for the prediction of compounds as active\/inactive relatively to overall biological activity, antitumor and antibiotic activities using a data set of 1746 compounds from PubChem with empirical CDK descriptors and semi-empirical quantum-chemical descriptors. A data set of 183 active pharmaceutical ingredients was additionally used for the external validation of the best models. The best classification models for antibiotic and antitumor activities were used to screen a data set of marine and microbial natural products from the AntiMarin database\u201425 and four lead compounds for antibiotic and antitumor drug design were proposed, respectively. The present work enables the presentation of a new set of possible lead like bioactive compounds and corroborates the results of our previous investigations. By other side it is shown the usefulness of quantum-chemical descriptors in the discrimination of biologically active and inactive compounds. None of the compounds suggested by our approach have assigned non-antibiotic and non-antitumor activities in the AntiMarin database and almost all were lately reported as being active in the literature.<\/jats:p>","DOI":"10.3390\/molecules20034848","type":"journal-article","created":{"date-parts":[[2015,3,17]],"date-time":"2015-03-17T11:04:24Z","timestamp":1426590264000},"page":"4848-4873","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":28,"title":["QSAR-Assisted Virtual Screening of Lead-Like Molecules from Marine and Microbial Natural Sources for Antitumor and Antibiotic Drug Discovery"],"prefix":"10.3390","volume":"20","author":[{"given":"Florbela","family":"Pereira","sequence":"first","affiliation":[{"name":"Centro de Qu\u00edmica Fina e Biotecnologia (CQFB)\/LAQV-REQUIMTE, Departamento de Qu\u00edmica, Faculdade de Ci\u00eancias e Tecnologia, Universidade Nova de Lisboa Campus Caparica,  Caparica 2829-516, Portugal"}]},{"given":"Diogo","family":"Latino","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica Fina e Biotecnologia (CQFB)\/LAQV-REQUIMTE, Departamento de Qu\u00edmica, Faculdade de Ci\u00eancias e Tecnologia, Universidade Nova de Lisboa Campus Caparica,  Caparica 2829-516, Portugal"},{"name":"Centro de Ci\u00eancias Moleculares e Materiais (CCMM), Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universida Lisboa, Campo Grande, Lisboa 1749-016, Portugal"}]},{"given":"Susana","family":"Gaud\u00eancio","sequence":"additional","affiliation":[{"name":"Centro de Qu\u00edmica Fina e Biotecnologia (CQFB)\/LAQV-REQUIMTE, Departamento de Qu\u00edmica, Faculdade de Ci\u00eancias e Tecnologia, Universidade Nova de Lisboa Campus Caparica,  Caparica 2829-516, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2015,3,17]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"3670","DOI":"10.1016\/j.bbagen.2013.02.008","article-title":"Natural products: A continuing source of novel drug leads","volume":"1830","author":"Cragg","year":"2013","journal-title":"Biochim. 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