« Back
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: 1,025
View poster »

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.
Report abuse »
Creative Commons

Related Posters

Accelerated Ageing in Depression: A Study of Two Cohorts
Mathew A. Harris, Laura de Nooij, Xueyi Shen, Toni-Kim Clarke, Riccardo Marioni, Simon R. Cox, Emma L. Hawkins, Mark J. Adams, Liana Romaniuk, Stephen M. Lawrie, James H. Cole, Andrew M. McIntosh and Heather C. Whalley

Helana Lutfi and Shaban Nuredini

What are HIV and AIDS
Karwan M. Qadr and Abdulla Azad

Evaluation of the Orion Outlier Detection Algorithm for Data Streams
Nam Phung

A Novel Method For Discovery of Peripheral Blood Biomarkers in Idiopathic Pulmonary Fibrosis Using Extensive Depletion and TMTcalibratorTM Tissue-Enhanced Plasma Proteomics
I. Pike1, M. Bremang1, P.J. Wolters 2, R. Gaster3, S. Turner3, M. Decaris3