I would like to use GastroPlus to simulate gastrointestinal absorption but I don’t know all input parameters. Is there anything I can do?
Of course! GastroPlus includes an optional ADMET Predictor module which can help you generate in silico estimates for the required inputs. It uses the same models as our first-in-class ADMET PredictorTM program to predict a compound’s biopharmaceutical properties (e.g., logP, solubility, permeability, pKa, plasma protein binding, and volume of distribution in human) from structure. These in silico estimates are a good starting point for initial simulations. Using the Parameter Sensitivity Analysis feature, you can begin to identify the critical parameters governing your compound’s dissolution and absorption along the GI tract and help focus your resources on in vitro experiments covering those properties that really matter.
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