In Silico Structure-based Approach for ADMET Prediction: Mechanistic Insights from Probing Small Molecule Binding to Metabolizing EnzymesWednesday, 19 February 2014 at 17:00 Add to Calendar ▼2014-02-19 17:00:002014-02-19 18:00:00Europe/LondonIn Silico Structure-based Approach for ADMET Prediction: Mechanistic Insights from Probing Small Molecule Binding to Metabolizing EnzymesADME and Predictive Toxicology in Barcelona, SpainBarcelona, SpainSELECTBIOenquiries@selectbiosciences.com Computational protein structure-based approach was used to gain mechanistic insights from probing drug-like molecules binding to the metabolizing enzymes cytochrome P450 2D6 and sulfotransferases. The results suggest that structure-based ADMET approach is useful for prioritizing compounds and may be used to go 'beyond QSAR profiling' in order to assist decision-making in drug discovery. |