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The QM calculation can be used to evaluate the bond break, which is a step required for metabolic transformation.

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In , we compare the functions of the commonly used software packages for both categories, such as WinNonlin and GastroPlus.

  • AdmetSAR also includes a searchable tool called ADMET-Simulator, which combines predictive and superior QSAR models in a toolbox based on chemical informatics and can predict ~50 ADMET endpoints.

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