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Browsing by Subject "quantitative structure activity relation"

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    • Article  

      A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs 

      Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Igglessi-Markopoulou, O.; Kollias, G. (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 ...

    • Article  

      Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations 

      Durdagi, S.; Mavromoustakos, Thomas M.; Chronakis, Nikos; Papadopoulos, Manthos G. (2008)
      A series of experimentally reported as well as computationally designed monoadducts and bisadducts of [60]fullerene analogues have been used in order to analyze the binding interactions between fullerene based inhibitors ...

    • Article  

      Development and evaluation of a QSPR model for the prediction of diamagnetic susceptibility 

      Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2008)
      A novel QSPR model is developed and evaluated for the prediction of diamagnetic susceptibility. The model was produced using the Multiple Linear Regression (MLR) technique on a database that consists of 406 organic compounds ...

    • Article  

      HIV-1 integrase: From biology to chemotherapeutics 

      Zeinalipour-Loizidou, E.; Nicolaou, Charalambos P.; Nicolaïdes, Andrew N.; Kostrikis, Leontios G. (2007)
      AIDS has claimed the lives of 25 million people worldwide, an additional 40 million people are HIV-infected and new cases are being diagnosed every year. Despite the fact that HAART has moved AIDS from the category of ...

    • Article  

      HIV-1 integrase: From biology to chemotherapeuticsAAA 

      Zeinalipour-Loizidou, E.; Nicolaou, Charalambos P.; Nicolaïdes, Andrew N.; Kostrikis, Leontios G. (2007)
      AIDS has claimed the lives of 25 million people worldwide, an additional 40 million people are HIV-infected and new cases are being diagnosed every year. Despite the fact that HAART has moved AIDS from the category of ...

    • Article  

      Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure 

      Melagraki, G.; Afantitis, Antreas; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2007)
      This paper presents the results of a ligand-based virtual screening optimized procedure on 98 compounds which have been recently evaluated as inhibitors of genotype 1 HCV polymerase. First, quantitative structure-activity ...

    • Article  

      Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques 

      Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2006)
      A linear quantitative-structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives ...

    • Article  

      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 

      Afantitis, Antreas; Melagraki, G.; Koutentis, Panayiotis Andreas; Sarimveis, H.; Kollias, G. (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 ...

    • Article  

      LiSIs: An online scientific workflow system for virtual screening 

      Kannas, Christos C.; Kalvari, Ioanna; Lambrinidis, George; Neophytou, Christiana M.; Savva, Christiana G.; Kirmitzoglou, Ioannis K.; Antoniou, Zinonas C.; Achilleos, Kleo G.; Scherf, D.; Pitta, Chara A.; Nicolaou, Christos A.; Mikros, Emmanuel; Promponas, Vasilis J.; Gerhauser, C.; Mehta, R. G.; Constantinou, Andreas I.; Pattichis, Constantinos S. (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. ...

    • Article  

      LiSIs: An online scientific workflow system for virtual screeningAAA 

      Kannas, Christos C.; Kalvari, Ioanna; Lambrinidis, George; Neophytou, Christiana M.; Savva, Christiana G.; Kirmitzoglou, Ioannis K.; Antoniou, Zinonas C.; Achilleos, Kleo G.; Scherf, D.; Pitta, Chara A.; Nicolaou, Christos A.; Mikros, Emmanuel; Promponas, Vasilis J.; Gerhauser, C.; Mehta, R. G.; Constantinou, Andreas I.; Pattichis, Constantinos S. (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. ...

    • Article  

      Molecular optimization using computational multi-objective methods 

      Nicolaou, Christos A.; Brown, N.; Pattichis, Constantinos S. (2007)
      Improving the profile of a molecule for the drug-discovery process requires the simultaneous optimization of numerous, often competing objectives. Traditionally, standard chemo-informatics methods ignored this problem and ...

    • Article  

      A novel QSAR model for evaluating and predicting the inhibition activity of dipeptidyl aspartyl fluoromethylketones 

      Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2006)
      A linear quantitative structure activity relationship model is obtained using Multiple Linear Regression (MLR) analysis as applied to a series of 49 dipeptidyl aspartyl fluoromethylketone derivatives with inhibitory activity ...

    • Article  

      A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes 

      Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2006)
      A linear quantitative structure-activity relationship (QSAR) model is presented for modeling and predicting induction of apoptosis by 4-aryl-4H-chromenes. The model was produced by using the multiple linear regression (MLR) ...

    • Article  

      A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis 

      Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2006)
      A quantitative-structure activity relationship was obtained by applying Multiple Linear Regression Analysis to a series of 80 1-[2-hydroxyethoxy-methyl] -6-(phenylthio) thymine (HEPT) derivatives with significant anti-HIV ...

    • Article  

      Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening 

      Melagraki, G.; Afantitis, Antreas; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2007)
      This paper presents the results of an optimization study on biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists, which was accomplished by using quantitative-structure activity relationships (QSARs), ...

    • Article  

      Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors 

      Melagraki, G.; Afantitis, Antreas; Sarimveis, H.; Koutentis, Panayiotis Andreas; Kollias, G.; Igglessi-Markopoulou, O. (2009)
      A linear Quantitative Structure-Activity Relationship (QSAR) is developed in this work for modeling and predicting HDAC inhibition by 5-pyridin-2-yl- thiophene-2-hydroxamic acids. In particular, a five-variable model is ...

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