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

QSAR model as a random event: A case of rat toxicity

(2015) Alla P. Toropova et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Zeta Potential for Metal Oxide Nanoparticles: A Predictive Model Developed by a Nano-Quantitative Structure–Property Relationship Approach

(2015) Alicja Mikolajczyk et al.   CHEMISTRY OF MATERIALS

On a simple approach for determining applicability domain of QSAR models

(2015) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

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

(2015) Andrey A. Toropov et al.   CHEMOSPHERE

Nano-QSPR Modelling of Carbon-Based Nanomaterials Properties

(2015) Maryam Salahinejad   CURRENT TOPICS IN MEDICINAL CHEMISTRY

How the “Liquid Drop” Approach Could Be Efficiently Applied for Quantitative Structure–Property Relationship Modeling of Nanofluids

(2015) Natalia Sizochenko et al.   Journal of Physical Chemistry C

QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS

(2014) Paola Gramatica et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K OC) for polyhalogenated POPs

(2014) Karolina Jagiello et al.   STRUCTURAL CHEMISTRY

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

(2013) Andrey A. Toropov et al.   CHEMOSPHERE

QSARINS: A new software for the development, analysis, and validation of QSAR MLR models

(2013) Paola Gramatica et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Risk assessment of engineered nanomaterials: a review of available data and approaches from a regulatory perspective

(2012) Danail R. Hristozov et al.   Nanotoxicology

Applying quantitative structure–activity relationship approaches to nanotoxicology: Current status and future potential

(2012) David A. Winkler 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

Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models

(2011) Tomasz Puzyn et al.   STRUCTURAL CHEMISTRY

InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance

(2010) Andrey A. Toropov et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

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

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