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Automated drug design of kinase inhibitors to treat Chronic Myeloid Leukemia

Malkhasian, Aramice Y.S. and Howlin, Brendan J. (2019) Automated drug design of kinase inhibitors to treat Chronic Myeloid Leukemia Journal of Molecular Graphics and Modelling, 91. pp. 52-60.

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Abstract

Medicinal chemistry has in the past been dominated by learned insights from experienced organic chemists. However, with the advent of computer based methods, computer aided drug design has become prominent. We have compared here the ability of locally sourced expert medicinal chemists to purely automated methods and found that the automated method produces a better potential candidate drug than the expert input. The example chosen is based on inhibitors to Abl-kinase and the successful anti-leukaemic drug imatinib. The proposed molecule is a simple modification of nilotinib and has a docking energy of 4.2 kJ/mol better than the best intuitive molecule.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemistry
Authors :
NameEmailORCID
Malkhasian, Aramice Y.S.
Howlin, Brendan J.B.Howlin@surrey.ac.uk
Date : September 2019
DOI : 10.1016/j.jmgm.2019.05.014
Copyright Disclaimer : © 2019. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/
Depositing User : Clive Harris
Date Deposited : 31 May 2019 07:41
Last Modified : 11 Jun 2019 10:09
URI: http://epubs.surrey.ac.uk/id/eprint/851913

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