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

Aquatic Toxicity Assessment of Esters Towards the Daphnia magna Through PCA-ANFIS

(2013) M. Asadollahi-Baboli   BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY

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

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

Daphnia and fish toxicity of (benzo)triazoles: Validated QSAR models, and interspecies quantitative activity–activity modelling

(2013) Stefano Cassani et al.   JOURNAL OF HAZARDOUS MATERIALS

Determining Chemical Reactivity Driving Biological Activity from SMILES Transformations: The Bonding Mechanism of Anti-HIV Pyrimidines

(2013) Mihai Putz et al.   MOLECULES

Metabolic biotransformation half-lives in fish: QSAR modeling and consensus analysis

(2013) Ester Papa et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Predicting reaction rate constants of ozone with organic compounds from radical structures

(2012) Xinliang Yu et al.   ATMOSPHERIC ENVIRONMENT

Quantitative consensus of bioaccumulation models for integrated testing strategies

(2012) Alberto Fernández et al.   ENVIRONMENT INTERNATIONAL

Linear and non-linear relationships between bioconcentration and hydrophobicity: Theoretical consideration

(2012) Yang Wen et al.   ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY

QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae

(2012) Paola Gramatica et al.   Molecular Informatics

Linear and non-linear relationships between soil sorption and hydrophobicity: Model, validation and influencing factors

(2011) Yang Wen et al.   CHEMOSPHERE

QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles

(2011) Partha Pratim Roy et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Per- and Polyfluoro Toxicity (LC50Inhalation) Study in Rat and Mouse Using QSAR Modeling

(2010) Barun Bhhatarai et al.   CHEMICAL RESEARCH IN TOXICOLOGY

QSAR Modeling and Prediction of the Endocrine-Disrupting Potencies of Brominated Flame Retardants

(2010) Ester Papa et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Prediction of Rate Constants for Gas-Phase Reactions of Nitrate Radical with Organic Compounds: A New Structure-Activity Relationship

(2010) Jamila Kerdouci et al.   CHEMPHYSCHEM

Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals

(2010) Barun Bhhatarai et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Oral LD50 toxicity modeling and prediction of per- and polyfluorinated chemicals on rat and mouse

(2010) Barun Bhhatarai et al.   MOLECULAR DIVERSITY

Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning

(2010) B. Bhhatarai et al.   WATER RESEARCH

Consistent van der Waals Radii for the Whole Main Group

(2009) Manjeera Mantina et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The importance of molecular structures, endpoints’ values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders

(2009) Jiazhong Li et al.   MOLECULAR DIVERSITY

Quantitative structure–property relationship modelling of the degradability rate constant of alkenes by OH radicals in atmosphere

(2009) M.H. Fatemi et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

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

Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons: A QSAR Investigation

(2008) Jyoti Singh et al.   Chemical Biology & Drug Design

Externally validated QSPR modelling of VOC tropospheric oxidation by NO3radicals†

(2008) E. Papa et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH