In silico joins in vivo in ADME studies

The cost and effort of in vitro drug studies may be blunted by software tools in drug metabolite safety assessments. That's not to say that in silico can replace in vivo efforts, but rather that modeling and simulation may provide indicators reliable enough to help drug developers cut their losses earlier than they might using in vivo methods alone. 

So says chemistry software company ACD/Labs in an industry magazine. Researchers can apply data mining and computer modeling to existing data for making drug discovery and development predictions, the authors say. Risk predictions of metabolite vulnerabilities, for example, can reorient researchers into drug redesigns or perhaps into the selection of a more promising candidate.

The authors describe products from their company, including a predictive module in its software suite for the absorption, distribution, metabolism, and elimination (ADME) characteristics of the cytochrome P450 enzymes. The software can be used, for example, in xenobiotics development efforts to identify whether compounds will be substrates or inhibitors of the drug metabolizing enzymes, useful in gauging drug-drug interactions.

- see the article