Search results for "DrugBank"

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Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-based Pharmacophore Modeling/Docking Approach

2020

To date, SARS-CoV-2 infectious disease, named COVID-19 by the World Health Organization (WHO) in February 2020, has caused millions of infections and hundreds of thousands of deaths. Despite the scientific community efforts, there are currently no approved therapies for treating this coronavirus infection. The process of new drug development is expensive and time-consuming, so that drug repurposing may be the ideal solution to fight the pandemic. In this paper, we selected the proteins encoded by SARS-CoV-2 and using homology modeling we identified the high-quality model of proteins. A structure-based pharmacophore modeling study was performed to identify the pharmacophore features for each…

General Computer ScienceComputer scienceComputational biologylcsh:QA75.5-76.95Theoretical Computer Science03 medical and health sciences0302 clinical medicineHomology modelingMM-GBSA030304 developmental biology0303 health sciencesVirtual screeningpharmacophoreSARS-CoV-2Applied MathematicsCOVID-19computational chemistryCOVID-19 SARS-CoV-2 computational chemistry structure-based pharmacophore docking MM-GBSADrug repositioningstructure-basedDrug developmentInfectious disease (medical specialty)Docking (molecular)030220 oncology & carcinogenesisModeling and Simulationdockinglcsh:Electronic computers. Computer sciencePharmacophoreDrugBankComputation
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