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Virtual screening techniquesincluding molecular docking, molecular dynamics (MD) simulations, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) predictionsallow for efficient assessment of binding affinities, pharmacokinetic properties, and safety profiles of candidate molecules [5,6]

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MS2 analysis consisted of quadrupole isolation (isolation window 0.7) of precursor ion followed by collision-induced dissociation (CID) in the ion trap (AGC 1.8E4, normalized collision energy 35%, maximum injection time 120 ms)