Nano-QSAR modeling for predicting biological activity of diverse nanomaterials

Identifying pollution sources and predicting urban air quality using ensemble learning methods

(2013) Kunwar P. Singh et al.   ATMOSPHERIC ENVIRONMENT

QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells

(2013) Andrey A. Toropov et al.   CHEMOSPHERE

Predicting acute aquatic toxicity of structurally diverse chemicals in fish using artificial intelligence approaches

(2013) Kunwar P. Singh et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Predicting carcinogenicity of diverse chemicals using probabilistic neural network modeling approaches

(2013) Kunwar P. Singh et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

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 the Cellular Uptake of Magnetofluorescent Nanoparticles in Pancreatic Cancer Cells: A Quantitative Structure Activity Relationship Study

(2012) Mehdi Ghorbanzadeh et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Dependence of QSAR Models on the Selection of Trial Descriptor Sets: A Demonstration Using Nanotoxicity Endpoints of Decorated Nanotubes

(2012) Chi-Yu Shao et al.   Journal of Chemical Information and Modeling

Advancing monthly streamflow prediction accuracy of CART models using ensemble learning paradigms

(2012) Halil Ibrahim Erdal et al.   JOURNAL OF HYDROLOGY

Modeling Biological Activities of Nanoparticles

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

Quantitative Nanostructure–Activity Relationship modelling of nanoparticles

(2012) Yi Ting Chau et al.   RSC Advances

Support vector machines in water quality management

(2011) Kunwar P. Singh et al.   ANALYTICA CHIMICA ACTA

Exploring Quantitative Nanostructure-Activity Relationships (QNAR) Modeling as a Tool for Predicting Biological Effects of Manufactured Nanoparticles

(2011) Denis Fourches et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

(2011) Nicola Chirico et al.   Journal of Chemical Information and Modeling

QSAR classification models for the prediction of endocrine disrupting activity of brominated flame retardants

(2011) Simona Kovarich et al.   JOURNAL OF HAZARDOUS MATERIALS

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

(2011) Tomasz Puzyn et al.   Nature Nanotechnology

Quantitative Nanostructure−Activity Relationship Modeling

(2010) Denis Fourches et al.   ACS Nano

QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL

(2010) Alla P. Toropova et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Consistency of random survival forests

(2010) Hemant Ishwaran et al.   STATISTICS & PROBABILITY LETTERS

A Predictive Toxicological Paradigm for the Safety Assessment of Nanomaterials

(2009) Huan Meng et al.   ACS Nano

Modeling the performance of “up-flow anaerobic sludge blanket” reactor based wastewater treatment plant using linear and nonlinear approaches—A case study

(2009) Kunwar P. Singh et al.   ANALYTICA CHIMICA ACTA

Guidance for handling and use of nanomaterials at the workplace

(2009) M. Heinemann et al.   HUMAN & EXPERIMENTAL TOXICOLOGY

Comments on the Definition of theQ2Parameter for QSAR Validation

(2009) Viviana Consonni et al.   Journal of Chemical Information and Modeling

An alternative approach for the prediction of significant wave heights based on classification and regression trees

(2008) J. Mahjoobi et al.   APPLIED OCEAN RESEARCH

Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations

(2008) Serdar Durdagi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors

(2008) Serdar Durdagi et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Copper Oxide Nanoparticles Are Highly Toxic: A Comparison between Metal Oxide Nanoparticles and Carbon Nanotubes

(2008) Hanna L. Karlsson et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Predicting toxic action mechanisms of phenols using AdaBoost Learner

(2008) Bing Niu et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Toxicity of nanosized and bulk ZnO, CuO and TiO2 to bacteria Vibrio fischeri and crustaceans Daphnia magna and Thamnocephalus platyurus

(2008) Margit Heinlaan et al.   CHEMOSPHERE

What can be inferred from bacterium–nanoparticle interactions about the potential consequences of environmental exposure to nanoparticles?

(2008) Andrew L. Neal   ECOTOXICOLOGY

Chemical stability of metallic nanoparticles: A parameter controlling their potential cellular toxicity in vitro

(2008) Mélanie Auffan et al.   ENVIRONMENTAL POLLUTION

NANOMATERIALS IN THE ENVIRONMENT: BEHAVIOR, FATE, BIOAVAILABILITY, AND EFFECTS

(2008) Stephen J. Klaine et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

External Validation and Prediction Employing the Predictive Squared Correlation Coefficient  Test Set Activity Mean vs Training Set Activity Mean

(2008) Gerrit Schüürmann et al.   Journal of Chemical Information and Modeling

Emerging methods and tools for environmental risk assessment, decision-making, and policy for nanomaterials: summary of NATO Advanced Research Workshop

(2008) Igor Linkov et al.   JOURNAL OF NANOPARTICLE RESEARCH

A Nano-Combinatorial Library Strategy for the Discovery of Nanotubes with Reduced Protein-Binding, Cytotoxicity, and Immune Response

(2008) Hongyu Zhou et al.   NANO LETTERS

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

Toxicity assessment of organic pollutants: Reliability of bioluminescence inhibition assay and univariate QSAR models using freshly prepared Vibrio fischeri

(2008) Shahid Parvez et al.   TOXICOLOGY IN VITRO

Nanoparticles: pharmacological and toxicological significance

(2007) C Medina et al.   BRITISH JOURNAL OF PHARMACOLOGY