Nano-(Q)SAR for Cytotoxicity Prediction of Engineered Nanomaterials

A review on machine learning methods for in silico toxicity prediction

(2019) Gabriel Idakwo et al.   JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS

Towards an alternative to nano-QSAR for nanoparticle toxicity ranking in case of small datasets

(2019) Valérie Forest et al.   JOURNAL OF NANOPARTICLE RESEARCH

Quasi-SMILES-Based Nano-Quantitative Structure–Activity Relationship Model to Predict the Cytotoxicity of Multiwalled Carbon Nanotubes to Human Lung Cells

(2018) Tung Xuan Trinh et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Modelling the toxicity of a large set of metal and metal oxide nanoparticles using the OCHEM platform

(2018) Vasyl Kovalishyn et al.   FOOD AND CHEMICAL TOXICOLOGY

Towards a generalized toxicity prediction model for oxide nanomaterials using integrated data from different sources

(2018) Jang-Sik Choi et al.   Scientific Reports

Applications of Machine Learning Methods in Drug Toxicity Prediction

(2018) Li Zhang et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Quasi-QSAR for predicting the cell viability of human lung and skin cells exposed to different metal oxide nanomaterials

(2018) Jang-Sik Choi et al.   CHEMOSPHERE

Multi-target QSTR modeling for simultaneous prediction of multiple toxicity endpoints of nano-metal oxides

(2017) Nikita Basant et al.   Nanotoxicology

Probing the toxicity of nanoparticles: a unified in silico machine learning model based on perturbation theory

(2017) Riccardo Concu et al.   Nanotoxicology

The way to cover prediction for cytotoxicity for all existing nano-sized metal oxides by using neural network method

(2017) Natalja Fjodorova et al.   Nanotoxicology

Evaluating the toxicity of TiO2-based nanoparticles to Chinese hamster ovary cells and Escherichia coli: a complementary experimental and computational approach

(2017) Alicja Mikolajczyk et al.   Beilstein Journal of Nanotechnology

QSAR model for predicting cell viability of human embryonic kidney cells exposed to SiO 2 nanoparticles

(2016) Serena Manganelli et al.   CHEMOSPHERE

Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions

(2016) Alla P. Toropova et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Extrapolating between toxicity endpoints of metal oxide nanoparticles: Predicting toxicity to Escherichia coli and human keratinocyte cell line (HaCaT) with Nano-QTTR

(2016) Supratik Kar et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives

(2016) Karolina Jagiello et al.   JOURNAL OF NANOPARTICLE RESEARCH

Predicting toxic potencies of metal oxide nanoparticles by means of nano-QSARs

(2016) Yunsong Mu et al.   Nanotoxicology

Quasi-SMILES and nano-QFAR: United model for mutagenicity of fullerene and MWCNT under different conditions

(2015) Andrey A. Toropov et al.   CHEMOSPHERE

Quasi-QSAR for mutagenic potential of multi-walled carbon-nanotubes

(2015) Andrey A. Toropov et al.   CHEMOSPHERE

Toxicity of Metal Oxide Nanoparticles in Escherichia coli Correlates with Conduction Band and Hydration Energies

(2015) Chitrada Kaweeteerawat et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Linear and non-linear modelling of the cytotoxicity of TiO2and ZnO nanoparticles by empirical descriptors

(2015) E. Papa et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL

(2015) A.P. Toropova et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Causal inference methods to assist in mechanistic interpretation of classification nano-SAR models

(2015) Natalia Sizochenko et al.   RSC Advances

Slow release of ions from internalized silver nanoparticles modifies the epidermal growth factor signaling response

(2014) Kristen K. Comfort et al.   COLLOIDS AND SURFACES B-BIOINTERFACES

Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: A mechanistic QSTR approach

(2014) Supratik Kar et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions

(2014) Valeria V. Kleandrova et al.   ENVIRONMENT INTERNATIONAL

Computational Tool for Risk Assessment of Nanomaterials: Novel QSTR-Perturbation Model for Simultaneous Prediction of Ecotoxicity and Cytotoxicity of Uncoated and Coated Nanoparticles under Multiple Experimental Conditions

(2014) Valeria V. Kleandrova et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides

(2014) Alla P. Toropova et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

A strategy for grouping of nanomaterials based on key physico-chemical descriptors as a basis for safer-by-design NMs

(2014) Iseult Lynch et al.   Nano Today

Computer-aided nanotoxicology: assessing cytotoxicity of nanoparticles under diverse experimental conditions by using a novel QSTR-perturbation approach

(2014) Feng Luan et al.   Nanoscale

From basic physics to mechanisms of toxicity: the “liquid drop” approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles

(2014) Natalia Sizochenko et al.   Nanoscale

Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-read-across

(2014) Agnieszka Gajewicz et al.   NANOTECHNOLOGY

Towards understanding mechanisms governing cytotoxicity of metal oxides nanoparticles: Hints from nano-QSAR studies

(2014) Agnieszka Gajewicz et al.   Nanotoxicology

Free radical scavenging and formation by multi-walled carbon nanotubes in cell free conditions and in human bronchial epithelial cells

(2014) Penny Nymark et al.   Particle and Fibre Toxicology

Toxicity of Metal Oxide Nanoparticles: Mechanisms, Characterization, and Avoiding Experimental Artefacts

(2014) Aleksandra B. Djurišić et al.   Small

Nano-QSAR modeling for predicting biological activity of diverse nanomaterials

(2014) Kunwar P. Singh et al.   RSC Advances

Physicochemical Properties of Nanomaterials: Implication in Associated Toxic Manifestations

(2014) Manzoor Ahmad Gatoo et al.   Biomed Research International

Optimal descriptor as a translator of eclectic data into endpoint prediction: Mutagenicity of fullerene as a mathematical function of conditions

(2013) Andrey A. Toropov et al.   CHEMOSPHERE

Relating nano-particle properties to biological outcomes in exposure escalation experiments

(2013) T. Patel et al.   ENVIRONMETRICS

Predictive modeling of nanomaterial exposure effects in biological systems

(2013) Xiong Liu et al.   International Journal of Nanomedicine

Using experimental data of Escherichia coli to develop a QSAR model for predicting the photo-induced cytotoxicity of metal oxide nanoparticles

(2013) Kavitha Pathakoti et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY

Development of structure–activity relationship for metal oxide nanoparticles

(2013) Rong Liu et al.   Nanoscale

Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations

(2013) Lucky Ahmed et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Nano-SAR Development for Bioactivity of Nanoparticles with Considerations of Decision Boundaries

(2013) Rong Liu et al.   Small

Use of Metal Oxide Nanoparticle Band Gap To Develop a Predictive Paradigm for Oxidative Stress and Acute Pulmonary Inflammation

(2012) Haiyuan Zhang et al.   ACS Nano

Advancing risk assessment of engineered nanomaterials: Application of computational approaches

(2012) Agnieszka Gajewicz et al.   ADVANCED DRUG DELIVERY REVIEWS

Size influences the cytotoxicity of poly (lactic-co-glycolic acid) (PLGA) and titanium dioxide (TiO2) nanoparticles

(2012) Sijing Xiong et al.   ARCHIVES OF TOXICOLOGY

Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli

(2012) Andrey A. Toropov et al.   CHEMOSPHERE

Modeling Biological Activities of Nanoparticles

(2012) V. Chandana Epa et al.   NANO LETTERS

Evaluation of genotoxicity of multi-walled carbon nanotubes in a battery of in vitro and in vivo assays

(2012) Makoto Ema et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Implication of oxidative stress in size-dependent toxicity of silica nanoparticles in kidney cells

(2012) Isabelle Passagne et al.   TOXICOLOGY

Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson–Boltzmann surface area calculations

(2011) Haralambos Tzoupis et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles

(2011) Tomasz Puzyn et al.   Nature Nanotechnology

Processes involving clusters and small particles in a buffer gas

(2011) Boris M Smirnov   PHYSICS-USPEKHI

Classification NanoSAR Development for Cytotoxicity of Metal Oxide Nanoparticles

(2011) Rong Liu et al.   Small

QSAR modeling of nanomaterials

(2011) Enrico Burello et al.   Wiley Interdisciplinary Reviews-Nanomedicine and Nanobiotechnology

Quantitative Nanostructure−Activity Relationship Modeling

(2010) Denis Fourches et al.   ACS Nano

A theoretical framework for predicting the oxidative stress potential of oxide nanoparticles

(2010) Enrico Burello et al.   Nanotoxicology

SiO2 nanoparticles induce cytotoxicity and protein expression alteration in HaCaT cells

(2010) Xifei Yang et al.   Particle and Fibre Toxicology

Comparative Study of Predictive Computational Models for Nanoparticle-Induced Cytotoxicity

(2010) Christie Sayes et al.   RISK ANALYSIS

In vitro evaluation of cytotoxicity of engineered metal oxide nanoparticles

(2009) Xiaoke Hu et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Oxidative stress contributes to silica nanoparticle-induced cytotoxicity in human embryonic kidney cells

(2009) Fen Wang et al.   TOXICOLOGY IN VITRO

In vitro and in vivo genotoxicity tests on fullerene C60 nanoparticles

(2009) Naohide Shinohara et al.   TOXICOLOGY LETTERS

The effect of nitroaromatics’ composition on their toxicity in vivo: Novel, efficient non-additive 1D QSAR analysis

(2008) V.E. Kuz’min et al.   CHEMOSPHERE

Perturbational profiling of nanomaterial biologic activity

(2008) S. Y. Shaw et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Studies on the in vitro genotoxicity of baytubes®, agglomerates of engineered multi-walled carbon-nanotubes (MWCNT)

(2008) U. Wirnitzer et al.   TOXICOLOGY LETTERS