Abstract:
:Acquired immunodeficiency syndrome (AIDS) is one of the most devastating diseases of current century which is caused by the human immunodeficiency virus (HIV). Although great efforts have been done to fight the virus, the need of new therapeutics candidates of any kind still remains. This process needs huge time and experimental endeavor. However, Computer-aided techniques and can speed up the procedure. Currently, cheminformatics tools have proven to be extremely valuable in pharmaceutical research. In the past few decades, a huge number of different molecular descriptors were designed to describe chemical molecules in a quantitative way to make it easy to use them for computational studies. Herein, we present a computational study of anti-HIV small molecules test by the National Cancer Institute (NCI) to introduce the most efficient molecular descriptors for anti-HIV activity. In this regard a dataset of 199 highly active anti-HIV and 174 inactive compounds were defined by 905 molecular descriptors. Data were classified using Random Forest algorithm and the most important molecular descriptors were introduced as the parameters responsible for representing anti-HIV activity. Applying the mentioned computational and cheminformatics methods, it is possible to predict the anti-HIV activity of any given small molecule with high accuracy.
journal_name
Curr Comput Aided Drug Desjournal_title
Current computer-aided drug designauthors
Poorinmohammad N,Mohabatkar Hdoi
10.2174/157340991004150518150646subject
Has Abstractpub_date
2014-01-01 00:00:00pages
349-53issue
4eissn
1573-4099issn
1875-6697pii
CCADD-EPUB-67416journal_volume
10pub_type
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journal_title:Current computer-aided drug design
pub_type: 杂志文章
doi:10.2174/1573409915666190716143601
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
pub_type: 杂志文章,评审
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abstract::An important area of theoretical drug design research is quantitative structure activity relationship (QSAR) using structural invariants. The impetus for this research trend comes from various directions. Researchers in chemical documentation have searched for a set of invariants which will be more convenient than the...
journal_title:Current computer-aided drug design
pub_type: 杂志文章,评审
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journal_title:Current computer-aided drug design
pub_type: 杂志文章,评审
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journal_title:Current computer-aided drug design
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journal_title:Current computer-aided drug design
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