STRUCTURE PREDICTION METHOD

摘要

A new method is used to predict and improve pharmacokinetic (PK) characteristics of drug candidates. The new method may increase the probability of success in drug development, whilst reducing development costs. The new technology includes early stage screening of lead compounds and optimizing PK characteristics of drugs in development. Novel chemoinformatics tools establish probabilistic relationships between molecular substructures and human PK. New analysis tools are used for both human PK prediction, and PK optimization. Unlike existing technologies that employ statistical methods for predicting a drug's behavior, the new approach is based on quantifying the effect of a molecular substructure change on the PK characteristics of a drug candidate.