Search Results - "Novič, Marjana"

Virtually Nonexistent Correlation between the OH Stretching Frequency and the Instantaneous Geometry in the Short Hydrogen Bond of Sodium Hydrogen Bis(sulfate): Advanced Chemometrics Analysis by Pirc, Gordana, Mavri, Janez, Novič, Marjana, Stare, Jernej

“…We examined the correlation between the dynamically sampled anharmonic frequency of the OH stretching motion and the corresponding instantaneous geometric…”
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A Water-Assisted Catalytic Mechanism in Glycoside Hydrolases Demonstrated on the Staphylococcus aureus Autolysin E by Borišek, Jure, Pintar, Sara, Ogrizek, Mitja, Turk, Dušan, Perdih, Andrej, Novič, Marjana

“…Autolysin E (AtlE), from Staphylococcus aureus, is a cell-wall-degrading enzyme that is a potential drug target. It is a member of the glycoside hydrolase (GH)…”
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Variable Selection and Interpretation in Structure−Affinity Correlation Modeling of Estrogen Receptor Binders by Marini, Federico, Roncaglioni, Alessandra, Novič, Marjana

“…A computational approach for the identification and investigation of correlations between a chemical structure and a selected biological property is described…”
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Recent Advances on P-Glycoprotein (ABCB1) Transporter Modelling with In Silico Methods by Mora Lagares, Liadys, Novič, Marjana

“…ABC transporters play a critical role in both drug bioavailability and toxicity, and with the discovery of the P-glycoprotein (P-gp), this became even more…”
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Multivariate data analysis in classification of vegetable oils characterized by the content of fatty acids by Brodnjak-Vončina, Darinka, Kodba, Zdenka Cencič, Novič, Marjana

“…A novel method for fast and efficient determination of classes of oil samples in routine analyses performed in food control laboratories is proposed. It is…”
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Merging Counter-Propagation and Back-Propagation Algorithms: Overcoming the Limitations of Counter-Propagation Neural Network Models by Drgan, Viktor, Venko, Katja, Sluga, Janja, Novič, Marjana

“…Artificial neural networks (ANNs) are nowadays applied as the most efficient methods in the majority of machine learning approaches, including data-driven…”
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Kohonen and counterpropagation artificial neural networks in analytical chemistry by Zupan, Jure, Novič, Marjana, Ruisánchez, Itziar

“…The principles of the Kohonen and counterpropagation artificial neural network (K-ANN and CP-ANN) learning strategy is described. The use of both methods (with…”
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An In Silico Approach for Assessment of the Membrane Transporter Activities of Phenols: A Case Study Based on Computational Models of Transport Activity for the Transporter Bilitranslocase by Venko, Katja, Novič, Marjana

“…Phenols are the most abundant naturally accessible antioxidants present in a human normal diet. Since numerous beneficial applications of phenols as preventive…”
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Exploring the dynamics of the ABCB1 membrane transporter P-glycoprotein in the presence of ATP and active/non-active compounds through molecular dynamics simulations by Mora Lagares, Liadys, Pérez-Castillo, Yunierkis, Novič, Marjana

“…P-glycoprotein (Pgp) is a member of the ATP-binding cassette family of transporters that confers multidrug resistance to cancer cells and is actively involved…”
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Structure-Function Relationships in the Human P-Glycoprotein (ABCB1): Insights from Molecular Dynamics Simulations by Mora Lagares, Liadys, Pérez-Castillo, Yunierkis, Minovski, Nikola, Novič, Marjana

“…P-Glycoprotein (P-gp) is a transmembrane protein belonging to the ATP binding cassette superfamily of transporters, and it is a xenobiotic efflux pump that…”
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Novel Characterization of Proteomics Maps by Sequential Neighborhoods of Protein Spots by Randic, Milan, Novic, Marjana, Vracko, Marjan

“…We consider a characterization of proteomics maps based on an alternative kind of neighborhood graphs for the protein spots on 2-D gel. The novel approach…”
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Multiclass Classifier for P-Glycoprotein Substrates, Inhibitors, and Non-Active Compounds by Mora Lagares, Liadys, Minovski, Nikola, Novič, Marjana

“…P-glycoprotein (P-gp) is a transmembrane protein that actively transports a wide variety of chemically diverse compounds out of the cell. It is highly…”
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Searching for optimal setting conditions in technological processes using parametric estimation models and neural network mapping approach: A tutorial by Fjodorova, Natalja, Novič, Marjana

“…Engineering optimization is an actual goal in manufacturing and service industries. In the tutorial we represented the concept of traditional parametric…”
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Homology Modeling of the Human P-glycoprotein (ABCB1) and Insights into Ligand Binding through Molecular Docking Studies by Mora Lagares, Liadys, Minovski, Nikola, Caballero Alfonso, Ana Yisel, Benfenati, Emilio, Wellens, Sara, Culot, Maxime, Gosselet, Fabien, Novič, Marjana

“…The ABCB1 transporter also known as P-glycoprotein (P-gp) is a transmembrane protein belonging to the ATP binding cassette super-family of transporters; it is…”
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Prediction of Transmembrane Regions, Cholesterol, and Ganglioside Binding Sites in Amyloid-Forming Proteins Indicate Potential for Amyloid Pore Formation by Venko, Katja, Novič, Marjana, Stoka, Veronika, Žerovnik, Eva

“…Besides amyloid fibrils, amyloid pores (APs) represent another mechanism of amyloid induced toxicity. Since hypothesis put forward by Arispe and collegues in…”
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Assessment of applicability domain for multivariate counter-propagation artificial neural network predictive models by minimum Euclidean distance space analysis: A case study by Minovski, Nikola, Župerl, Špela, Drgan, Viktor, Novič, Marjana

“…[Display omitted] ► The concept of applicability domain (AD) in QSAR modeling is discussed. ► The AD assessment method for nonlinear neural network predictive…”
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PredβTM: A Novel β-Transmembrane Region Prediction Algorithm by Roy Choudhury, Amrita, Novič, Marjana

“…Predicting the transmembrane regions is an important aspect of understanding the structures and architecture of different β-barrel membrane proteins. Despite…”
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QSPR Models for Prediction of Aqueous Solubility: Exploring the Potency of Randić-type Indices by Sluga, Janja, Venko, Katja, Drgan, Viktor, Novič, Marjana

“…The development of QSPR models to predict aqueous solubility (logS) is presented. A structurally diverse set of over 1600 compounds with experimentally…”
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On Characterization of Dose Variations of 2-D Proteomics Maps by Matrix Invariants by Randíc, Milan, Novic, Marjana, Vracko, Marjan

“…We explore the characterization of 2-D electrophoresis proteomics maps by certain structural invariants derived from matrixes constructed by considering for…”
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Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives by Fjodorova, Natalja, Novič, Marjana, Venko, Katja, Rasulev, Bakhtiyor, Türker Saçan, Melek, Tugcu, Gulcin, Sağ Erdem, Safiye, Toropova, Alla P, Toropov, Andrey A

“…Fullerene derivatives (FDs) are widely used in nanomaterials production, the pharmaceutical industry and biomedicine. In the present study, we focused on the…”
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