MDL® Discovery Framework MDL® Discovery Experiment Management MDL® Discovery Predictive Science MDL® Discovery Knowledge	iDEA® The iDEA® ADME simulation system developed by LION bioscience is a modular approach to predicting the ADME (absorption, distribution, metabolism and elimination) characteristics of compounds. Each module is designed to model a specific ADME process. The modules interface with each other to provide an integrated system. To ensure the reliability of predictions, LION provides the user with all the in vitro protocols necessary to generate input data for both of the modules described here. iDEA® is accessed through a company's intranet network using Microsoft Internet Explorer Version 5.5 and higher and provides pharmaceutical and biotech companies with an enterprise wide solution for predicting ADME characteristics of their compounds. Highlights: iDEA® Absorption Module The iDEA® Absorption Module predicts human oral absorption characteristics from chemical structure or from chemical structure plus in vitro data. Both models are thoroughly validated using internal and external data sets to demonstrate predictive capability: Statistical Absorption Model predicts compound's Caco-2 permeability and provides estimates of oral availability (high, medium or low) from its chemical structure alone. Used early in the drug discovery process, this model helps select scaffolds that exhibit good membrane permeability and identifies compounds that are expected to display favorable oral absorption. Physiological Absorption Model is built upon a proprietary database of clinically tested compounds and correlates chemical structure with in vitro dose, solubility and (observed or calculated) Caco-2 permeability to predict intestinal drug concentrations, soluble mass, mass absorbed, FDp (fraction dosed absorbed in the portal vein) and absorption rate. Used during mid to late stage lead optimization, the physiological absorption module accurately predicts human oral absorption in the different regions of the intestine. Applications of this model include rank ordering of compounds, selection of compounds for in vivo studies, and selection of lead candidates. iDEA® Metabolism Module Designed to seamlessly integrate with the Absorption Module, the iDEA® Metabolism Module predicts the extent of first pass liver metabolism for a compound. The physiological metabolism module is built upon a proprietary database of clinically tested compounds. This model correlates output from the physiological absorption model with in vitro protein binding and metabolic turnover measured in human hepatotcytes to predict the bioavailability of drugs in humans. To facilitate analysis, the metabolism module automatically calculates the Michaelis-Menten constants Km and Vmax. Used during mid to late stage lead optimization, the Metabolism Module accurately predicts a compound's first pass metabolic effects in humans. Last Updated 27-Sep-2002

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