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Chemoinformatics: Achievements and Challenges, a Personal View
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Molecules 2016, 21(3), 71; doi:10.3390/molecules21030071

Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics

Department of Biology, South University of Science and Technology of China, 1088 Xueyuan Rd., Shenzhen 518055, China
Received: 23 November 2015 / Revised: 22 December 2015 / Accepted: 5 January 2016 / Published: 3 March 2016
(This article belongs to the Special Issue Chemoinformatics)
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Abstract

Chemoinformatics, due to its power in gathering information at the molecular level, has a wide array of important applications to biology, including fundamental biochemical studies and drug discovery and optimization. As modern “omics” based profiling and network based modeling and simulation techniques grow in sophistication, chemoinformatics now faces a great opportunity to include systems-level control mechanisms as one of its pillar components to extend and refine its various applications. This viewpoint article, through the example of computer aided targeting of the PI3K/Akt/mTOR pathway, outlines major steps of integrating systems dynamics simulations into molecular dynamics simulations to facilitate a higher level of chemoinformatics that would revolutionize drug lead optimization, personalized therapy, and possibly other applications. View Full-Text
Keywords: chemoinformatics; molecular dynamics simulation; systems dynamics simulation; drug lead optimization chemoinformatics; molecular dynamics simulation; systems dynamics simulation; drug lead optimization
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Wang, G. Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics. Molecules 2016, 21, 71.

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