In silico prediction of the developmental toxicity of diverse organic chemicals in rodents for regulatory purposes

Be aware of error measures. Further studies on validation of predictive QSAR models

(2016) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Modeling the toxicity of chemical pesticides in multiple test species using local and global QSTR approaches

(2016) Nikita Basant et al.   Toxicology Research

In silico prediction of cellular permeability of diverse chemicals using qualitative and quantitative SAR modeling approaches

(2015) Kunwar P. Singh et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

On a simple approach for determining applicability domain of QSAR models

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

Predicting aquatic toxicities of chemical pesticides in multiple test species using nonlinear QSTR modeling approaches

(2015) Nikita Basant et al.   CHEMOSPHERE

Predicting Toxicities of Diverse Chemical Pesticides in Multiple Avian Species Using Tree-Based QSAR Approaches for Regulatory Purposes

(2015) Nikita Basant et al.   Journal of Chemical Information and Modeling

Interspecies quantitative structure–activity–activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols

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

Predicting aquatic toxicities of benzene derivatives in multiple test species using local, global and interspecies QSTR modeling approaches

(2015) Shikha Gupta et al.   RSC Advances

Some case studies on application of “rm2” metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data

(2013) Kunal Roy et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection

(2012) Nicola Chirico 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

Development of kNN QSAR Models for 3-Arylisoquinoline Antitumor Agents

(2011) Alexander Tropsha et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

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

Predictive Models of Prenatal Developmental Toxicity from ToxCast High-Throughput Screening Data

(2011) Nisha S. Sipes et al.   TOXICOLOGICAL SCIENCES

Ligand - based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks

(2010) Antreas Afantitis et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Optimizing the Prediction Accuracy of Concrete Compressive Strength Based on a Comparison of Data-Mining Techniques

(2010) Jui-Sheng Chou et al.   JOURNAL OF COMPUTING IN CIVIL ENGINEERING

Exploring quantitative structure–activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants

(2010) Indrani Mitra et al.   MOLECULAR SIMULATION

The European Union’s REACH regulation: a review of its history and requirements

(2009) E. Spencer Williams et al.   CRITICAL REVIEWS IN TOXICOLOGY

Comments on the Definition of theQ2Parameter for QSAR Validation

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

Toxicology for the twenty-first century

(2009) Thomas Hartung   NATURE

Profiling the activity of environmental chemicals in prenatal developmental toxicity studies using the U.S. EPA's ToxRefDB

(2009) Thomas B. Knudsen et al.   REPRODUCTIVE TOXICOLOGY

Tree-based modeling of complex interactions of phosphorus loadings and environmental factors

(2009) S. Grunwald et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Profiling the Reproductive Toxicity of Chemicals from Multigeneration Studies in the Toxicity Reference Database

(2009) Matthew T. Martin et al.   TOXICOLOGICAL SCIENCES

Profiling Chemicals Based on Chronic Toxicity Results from the U.S. EPA ToxRef Database

(2008) Matthew T. Martin et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Stream temperature modelling using artificial neural networks: application on Catamaran Brook, New Brunswick, Canada

(2008) Jean-Francois Chenard et al.   HYDROLOGICAL PROCESSES

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

Toxmatch–a new software tool to aid in the development and evaluation of chemically similar groups

(2008) G. Patlewicz et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH