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In silico Identification of Metabolic Soft Spots: Case Study Using ACD/ADME Suite Software
Poster Title: In silico Identification of Metabolic Soft Spots: Case Study Using ACD/ADME Suite Software
Submitted on 20 Dec 2013
Author(s): Justas Dapkunas, Andrius Sazonovas, Remigijus Didziapetris and Pranas Japertas
Affiliations: ACD Labs
Poster Views: 2,390
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Poster Information
Abstract: Experimental identification of metabolic soft spots during lead optimization is a time and resource consuming task as it requires separation of individual metabolites and elucidation of their structure. Here we present a case study illustrating how this workflow can be facilitated by in silico regioselectivity prediction tools. Presented examples demonstrate the performance of the ACD/ADME Suite software in identification of their most likely metabolites, thus providing an insight on the structural modifications needed to achieve optimal metabolic stability.
Summary: Metabolic stability, determined in liver microsomes, is one of the primary assays used in early drug discovery. A key factor limiting compound half-life is the cytochrome P450 mediated metabolism. High clearance by these enzymes implies a higher and more frequent dosing as well as poses a risk for individual variations in exposure.
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