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Method and system for computational modeling and simulation applied to drug characterization and / or optimization
Method and system for computational modeling and simulation applied to drug characterization and / or optimization
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机译：用于计算建模和模拟的方法和系统应用于药物表征和/或优化
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摘要
A method for computational modeling and simulation applied to the characterization and / or optimization of drugs is described.This method isDigital data D1 for modeling individual characteristicsDigital data D2 for modeling animal characteristicsDigital data D3 for modeling the properties of chemical and / or biological compounds and / or drugsDigital modeling data D4 for biological objectsComprising the step of storing the digital modeling data D5 of the characteristics and / or therapeutic regions of the drug oriented disease on the computational platform 1.The method includes the step of receiving user selectable selection and / or setting information I through the user interface 4 which can be connected to the Internet.Such information isInformation 1 and 1 for selection and / or definition and / or setting of pharmaceutical and / or physiological modelsInformation II for selection and / or definition and / or setting of chemical and / or pharmacological and / or biological system modelsInformation I3 for selection and / or definition and / or setting of screening and / or optimization modelsInformation IV for modeling and / or selecting a simulation type and / or settingInformation i5, with respect to the selection and / or setting of one or more modeling and / or simulation input parametersAnd / or information I6 for selection and / or setting of simulation output parameters.ThenThis method isComputing platform 1Processing the selection and / or definition and / or configuration information of the above typesA pharmacological and / or physiological model M1 (based on individual digital modeling data D1 and / or animal digital modeling data D2);Chemical and / or pharmacological and / or biological and / or therapeutic model M2 (digital modeling data D3) of chemical and / or biological compounds and / or drugsDigital modeling data D4, and / or biological objectAnd / or based on digital modelled data D5 of the disease and / or therapeutic areaScreening and / or optimization model m3 (Digital modelled data D5 in the disease and / or therapeutic domain)Digital modeling data D3, and / or chemical and / or biological compound and / or drugAnd / or based on digital modeling data D4 of biological objects and.The user input selection and / or setting information I is then processed to prepare input set data DIN for one or more computational modeling and / or simulation software programs included in the cousin platform.ThenThis method isInput setting data DINPharmacological and / or physiological model M1 andChemical and / or pharmacological and / or biological system model M2Based on the screening and / or optimization model M3Using one or more computational modeling and / or simulation software programsPerform computational modeling and / or simulationIncluding calculating output data dout of computational modeling and / or simulation.Finally,This method isBased on information I6 on the selection and setting of one or more modeling and / or simulation output parametersCompute and / or simulate output output data doutThe requested modeling and / or simulation results RReport the user selected format andProviding such simulated simulation results through user interface 4 and.
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