In silico Identification of Metabolic Soft Spots: Case Study Using ACD/ADME Suite Software
Poster May 05, 2011
Justas Dapkunas, Andrius Sazonovas, Remigijus Didziapetris and Pranas Japertas
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.