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Lead compounds can be optimized through principles such as bioisosterism, prodrugs, quantitative structure-activity relationships (QSAR), and 3D-QSAR, followed by in silico ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) prediction and physiologically-based pharmacokinetic simulations for preclinical testing

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Shindell et al., 2020) (Executive Summary Fig

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doi: 10.3390/nano11081960 39 Castellanos-ArvaloA

Nat Commun 15 , 8658 (2024)