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dc.contributor.authorAijaz Ahmad Maliken_US
dc.contributor.authorChuleeporn Phanus-umpornen_US
dc.contributor.authorNalini Schaduangraten_US
dc.contributor.authorWatshara Shoombuatongen_US
dc.contributor.authorChartchalerm Isarankura-Na-Ayudhyaen_US
dc.contributor.authorChanin Nantasenamaten_US
dc.contributor.otherMahidol Universityen_US
dc.date.accessioned2020-08-25T09:27:51Z-
dc.date.available2020-08-25T09:27:51Z-
dc.date.issued2020-07-30en_US
dc.identifier.citationJournal of Computational Chemistry. Vol.41, No.20 (2020), 1820-1834en_US
dc.identifier.issn1096987Xen_US
dc.identifier.issn01928651en_US
dc.identifier.other2-s2.0-85085557991en_US
dc.identifier.urihttp://repository.li.mahidol.ac.th/dspace/handle/123456789/57809-
dc.description.abstract© 2020 Wiley Periodicals, Inc. Hepatitis C virus (HCV) is one of the major causes of liver disease affecting an estimated 170 million people culminating in 300,000 deaths from cirrhosis or liver cancer. NS5B is one of three potential therapeutic targets against HCV (i.e., the other two being NS3/4A and NS5A) that is central to viral replication. In this study, we developed a classification structure–activity relationship (CSAR) model for identifying substructures giving rise to anti-HCV activities among a set of 578 non-redundant compounds. NS5B inhibitors were described by a set of 12 fingerprint descriptors and predictive models were constructed from 100 independent data splits using the random forest algorithm. The modelability (MODI index) of the data set was determined to be robust with a value of 0.88 exceeding established threshold of 0.65. The predictive performance was deduced by the accuracy, sensitivity, specificity, and Matthews correlation coefficient, which was found to be statistically robust (i.e., the former three parameters afforded values in excess of 0.8 while the latter statistical parameter provided a value >0.7). An in-depth analysis of the top 20 important descriptors revealed that aromatic ring and alkyl side chains are important for NS5B inhibition. Finally, the predictive model is deployed as a publicly accessible HCVpred web server (available at http://codes.bio/hcvpred/) that would allow users to predict the biological activity as being active or inactive against HCV NS5B. Thus, the knowledge and web server presented herein can be used in the design of more potent and specific drugs against the HCV NS5B.en_US
dc.rightsMahidol Universityen_US
dc.source.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85085557991&origin=inwarden_US
dc.subjectChemistryen_US
dc.subjectMathematicsen_US
dc.titleHCVpred: A web server for predicting the bioactivity of hepatitis C virus NS5B inhibitorsen_US
dc.typeArticleen_US
dc.rights.holderSCOPUSen_US
dc.identifier.doi10.1002/jcc.26223en_US
dc.identifier.urlhttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85085557991&origin=inwarden_US
Appears in Collections:Scopus 2020

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