A quantitative/qualitative (quan/qual) metabolic stability assay aids new chemistry design by providing the rate of metabolism (quan) along with the site(s) of metabolism (qual).   When placed in a database format, this information can be efficiently fed into or create new design tools to ideate around chemical structures towards enabling improved drug properties.  To take advantage of this assay, intellectual property (e.g. chemical structures) is needed to determine the site(s) of metabolism and, to a lesser degree, build methods to acquire the qual data -  data dependent acquired high resolution mass spectrometry (DDA-HRMS) data.  As discovery research in the pharmaceutical industry continues to move toward increasing partnerships with contract research organizations (CROs), the sharing of intellectual property presents organizational and logistical challenges for the sponsor.  Close partnerships between sponsor and CRO, along with automatable software tools, are needed for effective assay execution.  Here we describe our approach, partnership, and learnings towards efficiently and effectively executing a quan/qual assay for intrinsic clearance/ metabolite identification and use of the metabolic stability information to guide new chemical design.

Advancing the quan/qual partnership for chemical design

2019 Fall National Meeting

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