Historically, inappropriate pharmacokinetic properties have been a major reason for the failure of compounds in the later stages of development. This was largely due to an inability to rectify poor pharmacokinetic characteristics present in many lead series accepted for lead optimization. With the adoption of high throughput screening, combinatorial chemistry and parallel synthesis in drug discovery, the need for early information on a compounds ADME has become increasingly important inthe lead selection and optimization process.
iDEA pkEXPRESS™ is a comprehensive predictive ADME software system developed and validated to predict relevant pharmacokinetic and ADME characteristics of potential drugs. The system can be deployed as a desktop application or as an ADME compute engine in a larger cheminformatics system.
iDEA pkEXPRESS™ includes the following:
The physiological models were trained using a diverse data set of internally generated in vitro data, human physiological pharmacokinetic data from successful and failed clinical trials, and chemical structures. The models are internally and externally validated to benchmark their performance.