Integration of QSAR and SAR methods for the mechanistic interpretation of predictive models for carcinogenicity

por Fjodorova, Natalja, Novič, Marjana
Publicado 2012

QSAR Models for Reproductive Toxicity and Endocrine Disruption Activity

por Novič, Marjana, Vračko, Marjan
Publicado 2010

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 Bilitra...

por Venko, Katja, Novič, Marjana
Publicado 2019

PredβTM: A Novel β-Transmembrane Region Prediction Algorithm

por Roy Choudhury, Amrita, Novič, Marjana
Publicado 2015

Recent Advances on P-Glycoprotein (ABCB1) Transporter Modelling with In Silico Methods

por Mora Lagares, Liadys, Novič, Marjana
Publicado 2022

Mathematical Characterization of Protein Transmembrane Regions

por Roy Choudhury, Amrita, Zhukov, Nikolay, Novič, Marjana
Publicado 2013

Computational Approaches for Revealing the Structure of Membrane Transporters: Case Study on Bilitranslocase

por Venko, Katja, Roy Choudhury, A., Novič, Marjana
Publicado 2017

Multiclass Classifier for P-Glycoprotein Substrates, Inhibitors, and Non-Active Compounds

por Mora Lagares, Liadys, Minovski, Nikola, Novič, Marjana
Publicado 2019

A Comprehensive Cheminformatics Analysis of Structural Features Affecting the Binding Activity of Fullerene Derivatives

por Fjodorova, Natalja, Novič, Marjana, Venko, Katja, Rasulev, Bakhtiyor
Publicado 2020

Prediction of Transmembrane Regions, Cholesterol, and Ganglioside Binding Sites in Amyloid-Forming Proteins Indicate Potential for Amyloid Pore Formation

por Venko, Katja, Novič, Marjana, Stoka, Veronika, Žerovnik, Eva
Publicado 2021

New public QSAR model for carcinogenicity

por Fjodorova, Natalja, Vračko, Marjan, Novič, Marjana, Roncaglioni, Alessandra, Benfenati, Emilio
Publicado 2010

Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors

por Nandi, Sisir, Monesi, Alessandro, Drgan, Viktor, Merzel, Franci, Novič, Marjana
Publicado 2013

Structure–Function Relationships in the Human P-Glycoprotein (ABCB1): Insights from Molecular Dynamics Simulations

por Mora Lagares, Liadys, Pérez-Castillo, Yunierkis, Minovski, Nikola, Novič, Marjana
Publicado 2021

Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin—an insight from molecular dynamics simulations with classical and ab initio force fields

por Panek, Jarosław J., Ward, Thomas R., Jezierska-Mazzarello, Aneta, Novič, Marjana
Publicado 2010

CPANNatNIC software for counter-propagation neural network to assist in read-across

por Drgan, Viktor, Župerl, Špela, Vračko, Marjan, Cappelli, Claudia Ileana, Novič, Marjana
Publicado 2017

In Silico Discovery of Novel Potent Antioxidants on the Basis of Pulvinic Acid and Coumarine Derivatives and Their Experimental Evaluation

por Martinčič, Rok, Mravljak, Janez, Švajger, Urban, Perdih, Andrej, Anderluh, Marko, Novič, Marjana
Publicado 2015

Structural Analysis of a Peptide Fragment of Transmembrane Transporter Protein Bilitranslocase

por Perdih, Andrej, Roy Choudhury, Amrita, Župerl, Špela, Sikorska, Emilia, Zhukov, Igor, Solmajer, Tom, Novič, Marjana
Publicado 2012

Discovery of (phenylureido)piperidinyl benzamides as prospective inhibitors of bacterial autolysin E from Staphylococcus aureus

por Borišek, Jure, Pintar, Sara, Ogrizek, Mitja, Grdadolnik, Simona Golič, Hodnik, Vesna, Turk, Dušan, Perdih, Andrej, Novič, Marjana
Publicado 2018

Structural Analysis and Dynamic Processes of the Transmembrane Segment Inside Different Micellar Environments—Implications for the TM4 Fragment of the Bilitranslocase Protein

por Szutkowski, Kosma, Sikorska, Emilia, Bakanovych, Iulia, Choudhury, Amrita Roy, Perdih, Andrej, Jurga, Stefan, Novič, Marjana, Zhukov, Igor
Publicado 2019

Homology Modeling of the Human P-glycoprotein (ABCB1) and Insights into Ligand Binding through Molecular Docking Studies

por Mora Lagares, Liadys, Minovski, Nikola, Caballero Alfonso, Ana Yisel, Benfenati, Emilio, Wellens, Sara, Culot, Maxime, Gosselet, Fabien, Novič, Marjana
Publicado 2020