Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes

摘要

BackgroundThe most important factor affecting metabolic excretion of compounds from the body is their half-life time. This provides an indication of compound stability of, for example, drug molecules. We report on our efforts to develop QSAR models for metabolic stability of compounds, based on in vitro half-life assay data measured in human liver microsomes.