Prediction of anti‐HIV‐1 Activity of a Series of Tetrapyrrole Molecules.

Vanyúr, Rozália; Héberger, Károly; Jakus, Judit

doi:10.1002/chin.200405235

Cited by 4 publications

(5 citation statements)

References 1 publication

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“…Recently, several novel approaches that attempt to select variables that gather non-linear information have been published. The most of these methods combine genetics algorithm and different ANN approaches [42,43]. In this work, we used the NGISR approach implemented in Statistica Neural Networks package (see "Materials and Methods" section) for selecting a second variable subset enable of retaining non-linear information.…”

Section: Feed-forward Neural Network Approachmentioning

confidence: 99%

2D Autocorrelation modeling of the activity of trihalobenzocycloheptapyridine analogues as farnesyl protein transferase inhibitors

Fernández

Tundidor‐Camba

Caballero

2005

Molecular Simulation

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The inhibitory activity towards farnesyl protein transferase enzyme (FPT) of 49 piperidine substituted trihalobenzocycloheptapyridine analogues (thBCHPs) has been successfully modelled using 2D spatial autocorrelation vectors. Predictive linear and non-linear models were obtained by forward stepwise multilinear regression analysis (MRA) and artificial neural network (ANN) approaches, respectively. A variable selection routine that selected relevant non-linear information from the data set was employed prior to networks training. The MRA model, using three descriptors, was able to explain about 68% data variance. The model showed a linear dependence between the inhibitory activities and autocorrelation coefficients weighted by van der Waals volumes and atomic polarizabilities on the inhibitors molecules. The non-linear approach preserve several characteristics described for the linear one. Three descriptors were selected encoding the same atomic properties, but the new ones were able to explain about 92% data variance. In addition, the ANN model had higher predictive power. Furthermore, inhibitors were well distributed regarding its activity levels in a Kohonen self-organizing map (SOM) built using the input variables of the best neural network.

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Section: Feed-forward Neural Network Approachmentioning

confidence: 99%

2D Autocorrelation modeling of the activity of trihalobenzocycloheptapyridine analogues as farnesyl protein transferase inhibitors

Fernández

Tundidor‐Camba

Caballero

2005

Molecular Simulation

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“…The major threat of viral contamination in blood and blood products comes from the immunodeficiency viruses (HIV) [ 21 ], hepatitis viruses [ 21 , 22 , 23 ], cytomegalovirus [ 23 ], human parvovirus B19 [ 24 ] and human T-cell lymphotropic virus type I and type II [ 23 ]. HIV has been inactivated in vitro following a photodynamic procedure [ 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 , 35 , 36 , 37 , 38 , 39 ]. The photoinactivation of hepatitis viruses in blood products has also been successfully tested against the hepatitis C virus (HCV) [ 37 , 40 , 41 , 42 ], hepatitis B virus (HBV) [ 43 ] and hepatitis A virus (HAV) [ 44 ].…”

Section: Introductionmentioning

confidence: 99%

“…HIV has been inactivated in vitro following a photodynamic procedure [ 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 , 35 , 36 , 37 , 38 , 39 ]. The photoinactivation of hepatitis viruses in blood products has also been successfully tested against the hepatitis C virus (HCV) [ 37 , 40 , 41 , 42 ], hepatitis B virus (HBV) [ 43 ] and hepatitis A virus (HAV) [ 44 ]. Inactivation of cytomegalovirus [ 45 ], human parvovirus B19 [ 46 ] and human T-cell lymphotropic virus [ 47 ] in blood products was also efficiently achieved after photodynamic treatment.…”

Section: Introductionmentioning

confidence: 99%

Photodynamic Inactivation of Mammalian Viruses and Bacteriophages

Costa

Faustino

Neves

et al. 2012

Viruses

199

205

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Photodynamic inactivation (PDI) has been used to inactivate microorganisms through the use of photosensitizers. The inactivation of mammalian viruses and bacteriophages by photosensitization has been applied with success since the first decades of the last century. Due to the fact that mammalian viruses are known to pose a threat to public health and that bacteriophages are frequently used as models of mammalian viruses, it is important to know and understand the mechanisms and photodynamic procedures involved in their photoinactivation. The aim of this review is to (i) summarize the main approaches developed until now for the photodynamic inactivation of bacteriophages and mammalian viruses and, (ii) discuss and compare the present state of the art of mammalian viruses PDI with phage photoinactivation, with special focus on the most relevant mechanisms, molecular targets and factors affecting the viral inactivation process.

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“…Some applications of ANNs to the QSAR studies of anti-HIV activity of novel compounds are as follows: study inhibition of HIV replication (IC 90 ) for 55 cyclic urea derivatives [20]; predicting anti-HIV activity for a set of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) derivatives [21]; QSAR analysis for a set of 4,5,6,7-tetrahydro-5-methylimidazo[4,5,1-jk] [1,4]benzodiazepin-2(1H)-ones (TIBO) derivatives [22]; prediction of anti-HIV activity for a set of 107 inhibitors of the HIV-1 reverse transcriptase derivatives of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine [23][24][25][26] and anti-HIV-1 activities prediction of 20 tetrapyrrole derivatives [27]. Some evidence show that ANNs modeling give better statistical results both in fitting and prediction, in comparison with linear modeling approaches in QSAR studies [22][23][24][25].…”

Section: Introductionmentioning

confidence: 99%