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Ligand and structure based virtual screening strategies for hit-finding and optimization of hepatitis C virus (HCV) inhibitors

Current medicinal chemistry, 2011-06, Vol.18 (17), p.2612-2619

2011

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An ancestral molecular response to nanomaterial particulates

Nature nanotechnology, 2023-08, Vol.18 (8), p.957-966

2023

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Using the Isalos platform to develop a (Q)SAR model that predicts metal oxide toxicity utilizing facet-based electronic, image analysis-based, and periodic table derived properties as descriptors

Structural chemistry, 2022-04, Vol.33 (2), p.527-538

2022

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Towards an in silico integrated approach for testing and assessment of nanomaterials: from predicted indoor air concentrations to lung dose and biodistribution

Environmental science. Nano, 2022-04, Vol.9 (4), p.1282-1297

2022

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Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX‑1

Journal of chemical information and modeling, 2012-12, Vol.52 (12), p.3293-3301

2012

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European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials

Journal of cheminformatics, 2022-08, Vol.14 (1), p.57-57, Article 57

2022

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NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment

Computational and structural biotechnology journal, 2020-01, Vol.18, p.583-602

2020

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Transcriptomics in Toxicogenomics, Part III: Data Modelling for Risk Assessment

Nanomaterials (Basel, Switzerland), 2020-04, Vol.10 (4), p.708

2020

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Transcriptomics in Toxicogenomics, Part I: Experimental Design, Technologies, Publicly Available Data, and Regulatory Aspects

Nanomaterials (Basel, Switzerland), 2020-04, Vol.10 (4), p.750

2020

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Transcriptomics in Toxicogenomics, Part II: Preprocessing and Differential Expression Analysis for High Quality Data

Nanomaterials (Basel, Switzerland), 2020-05, Vol.10 (5), p.903

2020

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Towards an integrated approach for testing and assessment of nanomaterials: from predicted indoor air concentrations to lung dose and biodistribution

Environmental science. Nano, 2022-04, Vol.9 (4), p.1282-1297

2022

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QSAR study on para-substituted aromatic sulfonamides as carbonic anhydrase II inhibitors using topological information indices

Bioorganic & medicinal chemistry, 2006-02, Vol.14 (4), p.1108-1114

2006

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Design and Synthesis of Novel Quinolinone-3-aminoamides and Their α-Lipoic Acid Adducts as Antioxidant and Anti-inflammatory Agents

Journal of medicinal chemistry, 2007-05, Vol.50 (10), p.2450-2458

2007

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Enalos KNIME nodes: exploring environmental durability, ageing resistance and corrosion inhibition

Journal of cheminformatics, 2013-03, Vol.5 (Suppl 1), p.P42-P42, Article P42

2013

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

Molecular diversity, 2006-08, Vol.10 (3), p.405-414

2006

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Prediction of toxicity using a novel RBF neural network training methodology

Journal of molecular modeling, 2006-02, Vol.12 (3), p.297-305

2006

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A MODEL PREDICTIVE CONTROL APPROACH FOR OPTIMAL DRUG ADMINISTRATION

Chemical engineering transactions, 2009-01, Vol.17

2009

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Novel Short-Step Synthesis of Functionalized γ-Phenyl-β-hydroxybutenoates and their Cyclization to 4-Hydroxycoumarins via the N-Hydroxybenzotriazole Methodology

Synthesis (Stuttgart), 2004-08, Vol.2004 (11), p.1775-1782

2004

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Prediction of high weight polymers glass transition temperature using RBF neural networks

Journal of molecular structure. Theochem, 2005-03, Vol.716 (1), p.193-198

2005

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Advances in de Novo Drug Design: From Conventional to Machine Learning Methods

International journal of molecular sciences, 2021-02, Vol.22 (4), p.1676

2021

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A Systematic Review of Deep Learning Methodologies Used in the Drug Discovery Process with Emphasis on In Vivo Validation

International journal of molecular sciences, 2023-03, Vol.24 (7), p.6573

2023

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Manually curated transcriptomics data collection for toxicogenomic assessment of engineered nanomaterials

Scientific data, 2021-02, Vol.8 (1), p.49-10, Article 49

2021

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Synthetic Analogues of Aminoadamantane as Influenza Viral Inhibitors-In Vitro, In Silico and QSAR Studies

Molecules (Basel, Switzerland), 2020-09, Vol.25 (17), p.3989

2020

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Defining the Surface Oxygen Threshold That Switches the Interaction Mode of Graphene Oxide with Bacteria

ACS nano, 2023-04, Vol.17 (7), p.6350-6361

2023

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Ligand and structure based virtual screening strategies for hit-finding and optimization of hepatitis C virus (HCV) inhibitors

An ancestral molecular response to nanomaterial particulates

Using the Isalos platform to develop a (Q)SAR model that predicts metal oxide toxicity utilizing facet-based electronic, image analysis-based, and periodic table derived properties as descriptors

Towards an in silico integrated approach for testing and assessment of nanomaterials: from predicted indoor air concentrations to lung dose and biodistribution

Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX‑1

European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials

NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment

Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?

Transcriptomics in Toxicogenomics, Part III: Data Modelling for Risk Assessment

Transcriptomics in Toxicogenomics, Part I: Experimental Design, Technologies, Publicly Available Data, and Regulatory Aspects

Transcriptomics in Toxicogenomics, Part II: Preprocessing and Differential Expression Analysis for High Quality Data

Towards an integrated approach for testing and assessment of nanomaterials: from predicted indoor air concentrations to lung dose and biodistribution

QSAR study on para-substituted aromatic sulfonamides as carbonic anhydrase II inhibitors using topological information indices

Design and Synthesis of Novel Quinolinone-3-aminoamides and Their α-Lipoic Acid Adducts as Antioxidant and Anti-inflammatory Agents

Enalos KNIME nodes: exploring environmental durability, ageing resistance and corrosion inhibition

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

Prediction of toxicity using a novel RBF neural network training methodology

A MODEL PREDICTIVE CONTROL APPROACH FOR OPTIMAL DRUG ADMINISTRATION

Novel Short-Step Synthesis of Functionalized γ-Phenyl-β-hydroxybutenoates and their Cyclization to 4-Hydroxycoumarins via the N-Hydroxybenzotriazole Methodology

Prediction of high weight polymers glass transition temperature using RBF neural networks

Advances in de Novo Drug Design: From Conventional to Machine Learning Methods

A Systematic Review of Deep Learning Methodologies Used in the Drug Discovery Process with Emphasis on In Vivo Validation

Manually curated transcriptomics data collection for toxicogenomic assessment of engineered nanomaterials

Synthetic Analogues of Aminoadamantane as Influenza Viral Inhibitors-In Vitro, In Silico and QSAR Studies

Defining the Surface Oxygen Threshold That Switches the Interaction Mode of Graphene Oxide with Bacteria

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