Journal of computer-aided molecular designErbB ReceptorsQuantitative Structure-Activity RelationshipMolecular Docking SimulationProtein Kinase InhibitorsHumans
Discovery of novel natural product-derived EGFR inhibitors using multiple linear regression, stacked ensemble regression, and fingerprinting approaches.
Said Bitam, Mabrouk Hamadache, Salah Hanini
Published: 202510.1007/s10822-025-00731-z
Abstract
This study developed and validated Quantitative Structure-Activity Relationship models to predict the inhibitory activity (pIC50) of 225 EGFR inhibitors. A genetic algorithm selected eight molecular descriptors, which were used to construct two model…
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