Computable features required to evaluate the efficacy of drugs and a universal algorithm to find optimally effective drug in a drug complex.

<h4>Background</h4>The H1N1 pandemic in 2009 and the H5N1 pandemic in 2005 demonstrated that the drugs approved to treat influenza A viruses have low efficacy. This provided a stimulus for new studies of influenza A viruses in the context of the methods used in drug design developed over...

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Autores principales: Kui Wang, Wei Cui, Gang Hu, Jianzhao Gao, Zhonghua Wu, Xingye Qiu, Jishou Ruan, Yi Feng, Zhi Qi, Yiming Shao, Jack A Tuszynski
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Publicado: Public Library of Science (PLoS) 2012
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spelling oai:doaj.org-article:d70c114404bf4ed28d24eceebff12f762021-11-18T07:24:25ZComputable features required to evaluate the efficacy of drugs and a universal algorithm to find optimally effective drug in a drug complex.1932-620310.1371/journal.pone.0033709https://doaj.org/article/d70c114404bf4ed28d24eceebff12f762012-01-01T00:00:00Zhttps://www.ncbi.nlm.nih.gov/pmc/articles/pmid/22457784/?tool=EBIhttps://doaj.org/toc/1932-6203<h4>Background</h4>The H1N1 pandemic in 2009 and the H5N1 pandemic in 2005 demonstrated that the drugs approved to treat influenza A viruses have low efficacy. This provided a stimulus for new studies of influenza A viruses in the context of the methods used in drug design developed over the past 100 years. Finding new universal drugs is the ultimate goal but its long time horizon is incompatible with emergency situations created by reoccurring influenza outbreaks. Therefore, we propose a computer-aided method for finding efficacious drugs and drug complexes based on the use of the DrugBank database.<h4>Methods</h4>(1) We start by assembling a panel of target proteins. (2) We then assemble a panel of drugs. (3) This is followed by a selection of benchmark binding pockets based on the panel of target proteins and the panel of drugs. (4) We generate a set of computational features, which measure the efficacy of a drug. (5) We propose a universal program to search for drugs and drug complexes. (6) A case study we report here illustrates how to use this universal program for finding an optimal drug and a drug complex for a given target. (7) Validation of the Azirchromycin and Aspirin complex is provided mathematically. (8) Finally, we propose a simple strategy to validate our computational prediction that the Azirchromycin and Aspirin complex should prove clinically effective.<h4>Result</h4>A set of computable features are mined and then based on these features, a universal program for finding the potential drug &drug complexes is proposed. Using this universal program, the Azirchromycin and Aspirin complex is selected and its efficacy is predicted mathematically. For clinical validation of this finding, future work is still required.Kui WangWei CuiGang HuJianzhao GaoZhonghua WuXingye QiuJishou RuanYi FengZhi QiYiming ShaoJack A TuszynskiPublic Library of Science (PLoS)articleMedicineRScienceQENPLoS ONE, Vol 7, Iss 3, p e33709 (2012)
institution DOAJ
collection DOAJ
language EN
topic Medicine
R
Science
Q
spellingShingle Medicine
R
Science
Q
Kui Wang
Wei Cui
Gang Hu
Jianzhao Gao
Zhonghua Wu
Xingye Qiu
Jishou Ruan
Yi Feng
Zhi Qi
Yiming Shao
Jack A Tuszynski
Computable features required to evaluate the efficacy of drugs and a universal algorithm to find optimally effective drug in a drug complex.
description <h4>Background</h4>The H1N1 pandemic in 2009 and the H5N1 pandemic in 2005 demonstrated that the drugs approved to treat influenza A viruses have low efficacy. This provided a stimulus for new studies of influenza A viruses in the context of the methods used in drug design developed over the past 100 years. Finding new universal drugs is the ultimate goal but its long time horizon is incompatible with emergency situations created by reoccurring influenza outbreaks. Therefore, we propose a computer-aided method for finding efficacious drugs and drug complexes based on the use of the DrugBank database.<h4>Methods</h4>(1) We start by assembling a panel of target proteins. (2) We then assemble a panel of drugs. (3) This is followed by a selection of benchmark binding pockets based on the panel of target proteins and the panel of drugs. (4) We generate a set of computational features, which measure the efficacy of a drug. (5) We propose a universal program to search for drugs and drug complexes. (6) A case study we report here illustrates how to use this universal program for finding an optimal drug and a drug complex for a given target. (7) Validation of the Azirchromycin and Aspirin complex is provided mathematically. (8) Finally, we propose a simple strategy to validate our computational prediction that the Azirchromycin and Aspirin complex should prove clinically effective.<h4>Result</h4>A set of computable features are mined and then based on these features, a universal program for finding the potential drug &drug complexes is proposed. Using this universal program, the Azirchromycin and Aspirin complex is selected and its efficacy is predicted mathematically. For clinical validation of this finding, future work is still required.
format article
author Kui Wang
Wei Cui
Gang Hu
Jianzhao Gao
Zhonghua Wu
Xingye Qiu
Jishou Ruan
Yi Feng
Zhi Qi
Yiming Shao
Jack A Tuszynski
author_facet Kui Wang
Wei Cui
Gang Hu
Jianzhao Gao
Zhonghua Wu
Xingye Qiu
Jishou Ruan
Yi Feng
Zhi Qi
Yiming Shao
Jack A Tuszynski
author_sort Kui Wang
title Computable features required to evaluate the efficacy of drugs and a universal algorithm to find optimally effective drug in a drug complex.
title_short Computable features required to evaluate the efficacy of drugs and a universal algorithm to find optimally effective drug in a drug complex.
title_full Computable features required to evaluate the efficacy of drugs and a universal algorithm to find optimally effective drug in a drug complex.
title_fullStr Computable features required to evaluate the efficacy of drugs and a universal algorithm to find optimally effective drug in a drug complex.
title_full_unstemmed Computable features required to evaluate the efficacy of drugs and a universal algorithm to find optimally effective drug in a drug complex.
title_sort computable features required to evaluate the efficacy of drugs and a universal algorithm to find optimally effective drug in a drug complex.
publisher Public Library of Science (PLoS)
publishDate 2012
url https://doaj.org/article/d70c114404bf4ed28d24eceebff12f76
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