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Quantitative Structure Activity/Toxicity Relationship through Neural Networks for Drug Discovery or Regulatory Use

Current topics in medicinal chemistry, 2023-01, Vol.23 (29), p.2792

Novič, Marjana

2023

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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

The journal of physical chemistry. B, 2012-06, Vol.116 (24), p.7221-7231

2012

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A Water-Assisted Catalytic Mechanism in Glycoside Hydrolases Demonstrated on the Staphylococcus aureus Autolysin E

ACS catalysis, 2018-05, Vol.8 (5), p.4334-4345

2018

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Solved and Unsolved Problems of Structural Chemistry

1, 2016

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

International journal of molecular sciences, 2022-11, Vol.23 (23), p.14804

2022

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Variable Selection and Interpretation in Structure−Affinity Correlation Modeling of Estrogen Receptor Binders

Journal of chemical information and modeling, 2005-11, Vol.45 (6), p.1507-1519

2005

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M-Polynomials and Degree-Based Topological Indices of Triangular, Hourglass, and Jagged-Rectangle Benzenoid Systems

Journal of chemistry, 2018-01, Vol.2018, p.1-8

2018

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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

Molecules (Basel, Switzerland), 2019-02, Vol.24 (5), p.837

2019

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

International journal of molecular sciences, 2021-12, Vol.23 (1), p.362

2021

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

Molecules (Basel, Switzerland), 2019-05, Vol.24 (10), p.2006

2019

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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

Toxicology (Amsterdam), 2024-02, Vol.502, p.153732-153732, Article 153732

2024

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

International journal of molecular sciences, 2020-06, Vol.21 (11), p.4058

2020

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Searching for optimal setting conditions in technological processes using parametric estimation models and neural network mapping approach: A tutorial

Analytica chimica acta, 2015-09, Vol.891, p.90-100

2015

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

Frontiers in molecular neuroscience, 2021-02, Vol.14, p.619496

2021

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Multivariate data analysis in classification of vegetable oils characterized by the content of fatty acids

Chemometrics and intelligent laboratory systems, , Vol.75 (1), p.31-43

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PredβTM: A Novel β-Transmembrane Region Prediction Algorithm

PloS one, 2015-12, Vol.10 (12), p.e0145564-e0145564

2015

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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

Analytica chimica acta, 2013-01, Vol.759, p.28-42

2013

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Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives

International journal of molecular sciences, 2023-09, Vol.24 (18), p.14160

2023

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QSPR Models for Prediction of Aqueous Solubility: Exploring the Potency of Randić-type Indices

Croatica Chemica Acta, 2020, Vol.93 (4), p.1

2020

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Kohonen and counterpropagation artificial neural networks in analytical chemistry

Chemometrics and intelligent laboratory systems, 1997-08, Vol.38 (1), p.1-23

1997

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Application of SAR methods toward inhibition of bacterial peptidoglycan metabolizing enzymes

Journal of chemometrics, 2018-04, Vol.32 (4), p.n/a

2018

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

International journal of molecular sciences, 2019-08, Vol.20 (17), p.4172

2019

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Milestones in graphical bioinformatics

International journal of quantum chemistry, 2013-11, Vol.113 (22), p.2413-2446

2013

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

Nanomaterials (Basel, Switzerland), 2020-01, Vol.10 (1), p.90

2020

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Development of N‑(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors

Journal of medicinal chemistry, 2015-09, Vol.58 (17), p.6928-6937

2015

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Quantitative Structure Activity/Toxicity Relationship through Neural Networks for Drug Discovery or Regulatory Use

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

A Water-Assisted Catalytic Mechanism in Glycoside Hydrolases Demonstrated on the Staphylococcus aureus Autolysin E

Solved and Unsolved Problems of Structural Chemistry

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

Variable Selection and Interpretation in Structure−Affinity Correlation Modeling of Estrogen Receptor Binders

M-Polynomials and Degree-Based Topological Indices of Triangular, Hourglass, and Jagged-Rectangle Benzenoid Systems

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

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

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

Exploring the dynamics of the ABCB1 membrane transporter P-glycoprotein in the presence of ATP and active/non-active compounds through molecular dynamics simulations

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

Searching for optimal setting conditions in technological processes using parametric estimation models and neural network mapping approach: A tutorial

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

Multivariate data analysis in classification of vegetable oils characterized by the content of fatty acids

PredβTM: A Novel β-Transmembrane Region Prediction Algorithm

Assessment of applicability domain for multivariate counter-propagation artificial neural network predictive models by minimum Euclidean distance space analysis: A case study

Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives

QSPR Models for Prediction of Aqueous Solubility: Exploring the Potency of Randić-type Indices

Kohonen and counterpropagation artificial neural networks in analytical chemistry

Application of SAR methods toward inhibition of bacterial peptidoglycan metabolizing enzymes

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

Milestones in graphical bioinformatics

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

Development of N‑(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors

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