Adaptive mixture filtering: an alternative to particle filtering?

Analytical identification of metabolites for a drug candidate is usually a time consuming and low-throughput task and is performed only at the later phases of drug development. Therefore the possibility to predict possible sites of human liver microsomal (HLM) metabolism using in silico techniques would be a very attractive feature for any medicinal chemist.

Chromatographically coupled mass spectrometry is a powerful tool for profiling, semi-quantitatively or quantitatively, a breadth of small molecules with sensitivity and selectivity.

Informatics technologies and software automation of workflows are becoming key strategic considerations for identification, elucidation, and characterization of extractables and leachables.