Enalos InSilicoNano platform: an online decision support tool for the design and virtual screening of nanoparticles

Exploiting ChEMBL database to identify indole analogs as HCV replication inhibitors

(2015) Eleni Vrontaki et al.   METHODS

QSAR model for cytotoxicity of SiO2 nanoparticles on human lung fibroblasts

(2014) Alla P. Toropova et al.   JOURNAL OF NANOPARTICLE RESEARCH

Modelling and predicting the biological effects of nanomaterials

(2014) D.A. Winkler et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Nano-quantitative structure–activity relationship modeling using easily computable and interpretable descriptors for uptake of magnetofluorescent engineered nanoparticles in pancreatic cancer cells

(2014) Supratik Kar et al.   TOXICOLOGY IN VITRO

Nano-QSAR modeling for predicting biological activity of diverse nanomaterials

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

Association rule mining of cellular responses induced by metal and metal oxide nanoparticles

(2013) Rong Liu et al.   ANALYST

Enalos KNIME nodes: Exploring corrosion inhibition of steel in acidic medium

(2013) Georgia Melagraki et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO2 nanoparticles

(2013) Alla P. Toropova et al.   CHEMOSPHERE

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

(2013) Andrey A. Toropov et al.   CHEMOSPHERE

Hierarchical Rank Aggregation with Applications to Nanotoxicology

(2013) Trina Patel et al.   JOURNAL OF AGRICULTURAL BIOLOGICAL AND ENVIRONMENTAL STATISTICS

MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13

(2013) Mahendra Awale et al.   Journal of Chemical Information and Modeling

Implementation of alternative test strategies for the safety assessment of engineered nanomaterials

(2013) A. E. Nel   JOURNAL OF INTERNAL MEDICINE

Development of structure–activity relationship for metal oxide nanoparticles

(2013) Rong Liu et al.   Nanoscale

Pharmacoinformatic approaches to understand complexation of dendrimeric nanoparticles with drugs

(2013) Vaibhav Jain et al.   Nanoscale

Evaluation criteria for the quality of published experimental data on nanomaterials and their usefulness for QSAR modelling

(2013) L. Lubinski et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

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

(2013) Rong Liu et al.   Small

In Silico Analysis of Nanomaterials Hazard and Risk

(2012) Yoram Cohen et al.   ACCOUNTS OF CHEMICAL RESEARCH

Nanomaterial Toxicity Testing in the 21st Century: Use of a Predictive Toxicological Approach and High-Throughput Screening

(2012) Andre Nel et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

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

Molecular Modeling on Pyrimidine-Urea Inhibitors of TNF-α Production: An Integrated Approach Using a Combination of Molecular Docking, Classification Techniques, and 3D-QSAR CoMSIA

(2012) Varnavas D. Mouchlis et al.   Journal of Chemical Information and Modeling

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

Modeling Biological Activities of Nanoparticles

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

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

(2012) David A. Winkler et al.   TOXICOLOGY

Quantitative Nanostructure–Activity Relationship modelling of nanoparticles

(2012) Yi Ting Chau et al.   RSC Advances

Use of a High-Throughput Screening Approach Coupled with In Vivo Zebrafish Embryo Screening To Develop Hazard Ranking for Engineered Nanomaterials

(2011) Saji George et al.   ACS Nano

Comparative QSARs for antimalarial endochins: Importance of descriptor-thinning and noise reduction prior to feature selection

(2011) Probir Kumar Ojha et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

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

Self-Organizing Map Analysis of Toxicity-Related Cell Signaling Pathways for Metal and Metal Oxide Nanoparticles

(2011) Robert Rallo et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

The perspectives of computational chemistry modeling

(2011) Igor V. Tetko   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

(2011) Tomasz Puzyn et al.   Nature Nanotechnology

Classification NanoSAR Development for Cytotoxicity of Metal Oxide Nanoparticles

(2011) Rong Liu et al.   Small

Designing novel Sn-Bi, Si-C and Ge-C nanostructures, using simple theoretical chemical similarities

(2011) Aristides D Zdetsis   Nanoscale Research Letters

Quantitative Nanostructure−Activity Relationship Modeling

(2010) Denis Fourches et al.   ACS Nano

In Silico Exploration for Identifying Structure-Activity Relationship of MEK Inhibition and Oral Bioavailability for Isothiazole Derivatives

(2010) Georgia Melagraki et al.   Chemical Biology & Drug Design

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

The Applications of Machine Learning Algorithms in the Modeling of Estrogen-Like Chemicals

(2009) Huanxiang Liu et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Development, Validation and Inspection of the Applicability Domain of QSPR Models for Physicochemical Properties of Polybrominated Diphenyl Ethers

(2009) Ester Papa et al.   Quantitative structure-activity relationships & combinatorial science

Mold2, Molecular Descriptors from 2D Structures for Chemoinformatics and Toxicoinformatics

(2008) Huixiao Hong et al.   Journal of Chemical Information and Modeling

Development and Evaluation of a QSPR Model for the Prediction of Diamagnetic Susceptibility

(2007) Antreas Afantitis et al.   Quantitative structure-activity relationships & combinatorial science