Browsing by Subject "computer model"
Now showing items 1-17 of 17
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A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs
(2010)AnovelQSARworkflowis constructed that combines MLR with LS-SVM classification techniques for the identification of quinazolinone analogs as "active" or "nonactive" CXCR3 antagonists. The accuracy of the LS-SVM classification ...
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Computational predictions of the tensile properties of electrospun fibre meshes: Effect of fibre diameter and fibre orientation
(2008)The mechanical properties of biomaterial scaffolds are crucial for their efficacy in tissue engineering and regenerative medicine. At the microscopic scale, the scaffold must be sufficiently rigid to support cell adhesion, ...
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iLIR database: A web resource for LIR motif-containing proteins in eukaryotes
(2016)Atg8-family proteins are the best-studied proteins of the core autophagic machinery. They are essential for the elongation and closure of the phagophore into a proper autophagosome. Moreover, Atg8-family proteins are ...
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Implications of HIV-1 M group polymorphisms on integrase inhibitor efficacy and resistance: Genetic and structural in silico analyses
(2009)The extensive polymorphisms among HIV-1 subtypes have been implicated in drug resistance development. Integrase inhibitors represent the latest addition to the treatment of HIV-1, and their efficacy and resistance patterns ...
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Implications of HIV-1 M group polymorphisms on integrase inhibitor efficacy and resistance: Genetic and structural in silico analyses
(2009)The extensive polymorphisms among HIV-1 subtypes have been implicated in drug resistance development. Integrase inhibitors represent the latest addition to the treatment of HIV-1, and their efficacy and resistance patterns ...
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In silico exploration for identifying structure-activity relationship of MEK inhibition and oral bioavailability for isothiazole derivatives
(2010)In this study, quantitative structure-activity/property models are developed for modeling and predicting both MEK inhibitory activity and oral bioavailability of novel isothiazole-4-carboxamidines. The models developed are ...
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Increased number of MicroRNA target sites in genes encoded in CNV regions. Evidence for an evolutionary genomic interaction
(2011)MicroRNAs (miRNAs) and copy number variations (CNVs) are two newly discovered genetic elements that have revolutionized the field of molecular biology and genetics. By performing in silico whole genome analysis, we demonstrate ...
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Ligand - Based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks
(2011)In this work we have developed an in silico model to predict the inhibition of β-amyloid aggregation by small organic molecules. In particular we have explored the inhibitory activity of a series of 62 N-phenylanthranilic ...
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LiSIs: An online scientific workflow system for virtual screening
(2015)Modern methods of drug discovery and development in recent years make a wide use of computational algorithms. These methods utilise Virtual Screening (VS), which is the computational counterpart of experimental screening. ...
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LiSIs: An online scientific workflow system for virtual screeningAAA
(2015)Modern methods of drug discovery and development in recent years make a wide use of computational algorithms. These methods utilise Virtual Screening (VS), which is the computational counterpart of experimental screening. ...
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Neural Network Models in EMG Diagnosis
(1995)In the past years, several computer-aided quantitative motor unit action potential (MUAP) techniques were reported. It is now possible to add to these techniques the capability of automated medical diagnosis so that all ...
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Particle deposition in a realistic geometry of the human conducting airways: Effects of inlet velocity profile, inhalation flowrate and electrostatic charge
(2016)Understanding the multitude of factors that control pulmonary deposition is important in assessing the therapeutic or toxic effects of inhaled particles. The use of increasingly sophisticated in silico models has improved ...
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Regional aerosol deposition in the human airways: The SimInhale benchmark case and a critical assessment of in silico methods
(2018)Regional deposition effects are important in the pulmonary delivery of drugs intended for the topical treatment of respiratory ailments. They also play a critical role in the systemic delivery of drugs with limited lung ...
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Targeting IL13Ralpha2 activates STAT6-TP63 pathway to suppress breast cancer lung metastasis
(2015)Introduction: Basal-like breast cancer (BLBC) is an aggressive subtype often characterized by distant metastasis, poor patient prognosis, and limited treatment options. Therefore, the discovery of alternative targets to ...
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A Validated Multiscale In-Silico Model for Mechano-sensitive Tumour Angiogenesis and Growth
(2017)Vascularisation is a key feature of cancer growth, invasion and metastasis. To better understand the governing biophysical processes and their relative importance, it is instructive to develop physiologically representative ...