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Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics
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 techni...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2016
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6273631/ https://www.ncbi.nlm.nih.gov/pubmed/26950111 http://dx.doi.org/10.3390/molecules21030071 |
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author | Wang, Guanyu |
author_facet | Wang, Guanyu |
author_sort | Wang, Guanyu |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-6273631 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-62736312018-12-28 Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics Wang, Guanyu Molecules Opinion 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. MDPI 2016-03-03 /pmc/articles/PMC6273631/ /pubmed/26950111 http://dx.doi.org/10.3390/molecules21030071 Text en © 2016 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons by Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Opinion Wang, Guanyu Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics |
title | Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics |
title_full | Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics |
title_fullStr | Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics |
title_full_unstemmed | Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics |
title_short | Chemoinformatics in the New Era: From Molecular Dynamics to Systems Dynamics |
title_sort | chemoinformatics in the new era: from molecular dynamics to systems dynamics |
topic | Opinion |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6273631/ https://www.ncbi.nlm.nih.gov/pubmed/26950111 http://dx.doi.org/10.3390/molecules21030071 |
work_keys_str_mv | AT wangguanyu chemoinformaticsinthenewerafrommoleculardynamicstosystemsdynamics |