Pharmacokinetic-Pharmacodynamic Trade-offs in SARS-CoV-2 Main Protease Inhibitors Unveiled through Machine Learning and Molecular Dynamics Simulations
Anacleto Silva de Souza, Vitor Martins de Freitas Amorim, Eduardo Pereira Soares, Robson Francisco de Souza, Cristiane Rodrigues Guzzo
SVM and logistic regression classifiers of Mpro inhibitor potency reach test ROC AUC 0.86 and 0.83; potency favours hydrophilic compounds, trading off against drug-likeness.
Viruses · Jun 30, 2025Peer-reviewedPharmacology & Toxicology✦ In-depth digest