乐胖代购免代理版

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At present, we perform a density functional theory (DFT) calculations and a quantitative structure\u2013activity relationship (QSAR) evaluation on a series of 1\u2010(4,5\u2010dihydro\u20101H\u2010pyrazol\u20101\u2010yl) ethan\u20101\u2010one and 4,5\u2010dihydro\u20101H\u2010pyrazole\u20101\u2010carbothioamide derivatives as an epidermal growth factor receptor (EGFR) inhibitory activity. We thus propose a virtual screening protocol based on a machine\u2010learning study. This theoretical model relates the studied compounds' biological activity to their calculated physicochemical descriptors. Moreover, the linear regression function is used to validate the model via the evaluation of Q2<\/jats:sup>ext<\/jats:sub> and Q2<\/jats:sup>cv<\/jats:sub> parameters for external and internal validations, respectively. Our QSAR model shows a good correlation between observed activities IC50<\/jats:sub> and predicted ones. Our model allows us to mitigate time\u2010consuming problems and waste chemical and biological products in the preclinical phases.<\/jats:p>","DOI":"10.1002\/jcc.26761","type":"journal-article","created":{"date-parts":[[2021,10,7]],"date-time":"2021-10-07T23:30:46Z","timestamp":1633649446000},"page":"2306-2320","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Evaluation of a new series of pyrazole derivatives as a potent epidermal growth factor receptor inhibitory activity: QSAR<\/scp> modeling using quantum\u2010chemical descriptors"],"prefix":"10.1002","volume":"42","author":[{"ORCID":"http:\/\/orcid.org\/0000-0003-1500-3178","authenticated-orcid":false,"given":"Ridha Ben","family":"Said","sequence":"first","affiliation":[{"name":"Laboratoire de Caract\u00e9risations, Applications et Mod\u00e9lisations des Mat\u00e9riaux, Facult\u00e9 des Sciences de Tunis Universit\u00e9 Tunis El Manar Tunis Tunisie"},{"name":"Department of Chemistry College of Science and Arts, Qassim University Ar Rass Saudi Arabia"}]},{"given":"Riadh","family":"Hanachi","sequence":"additional","affiliation":[{"name":"Laboratoire de Caract\u00e9risations, Applications et Mod\u00e9lisations des Mat\u00e9riaux, Facult\u00e9 des Sciences de Tunis Universit\u00e9 Tunis El Manar Tunis Tunisie"}]},{"given":"Seyfeddine","family":"Rahali","sequence":"additional","affiliation":[{"name":"Department of Chemistry College of Science and Arts, Qassim University Ar Rass Saudi Arabia"},{"name":"IPEIEM, Research Unit on Fundamental Sciences and Didactics Universit\u00e9 de Tunis El Manar Tunis Tunisia"}]},{"given":"Mohammed A. 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