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Rigorous 3‐dimensional spectral data activity relationship approach modeling strategy for ToxCast estrogen receptor data classification, validation, and feature extraction

Environmental toxicology and chemistry, 2017-03, Vol.36 (3), p.823-830

2017

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Computational identification of structural factors affecting the mutagenic potential of aromatic amines: study design and experimental validation

Archives of toxicology, 2018-07, Vol.92 (7), p.2369-2384

2018

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Computational identification of a phospholipidosis toxicophore using (13)C and (15)N NMR-distance based fingerprints

Bioorganic & medicinal chemistry, 2014-12, Vol.22 (23), p.6706-6714

2014

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3D-SDAR modeling of hERG potassium channel affinity: A case study in model design and toxicophore identification

Journal of molecular graphics & modelling, 2017-03, Vol.72, p.246-255

2017

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QSPR Study of Critical Micelle Concentrations of Nonionic Surfactants

Industrial & engineering chemistry research, 2008-12, Vol.47 (23), p.9687-9695

2008

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4-Fluoro-3',4',5'-trimethoxychalcone as a new anti-invasive agent. From discovery to initial validation in an in vivo metastasis model

European journal of medicinal chemistry, 2015-08, Vol.101, p.627-639

2015

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Partial least square and k‐nearest neighbor algorithms for improved 3D quantitative spectral data–activity relationship consensus modeling of acute toxicity

Environmental toxicology and chemistry, 2014-06, Vol.33 (6), p.1271-1282

2014

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QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds

Bioorganic & medicinal chemistry, 2008-07, Vol.16 (14), p.7055-7069

2008

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Quantitative Structure-Activity Relationship (QSAR) Modeling of EC50 of Aquatic Toxicities for Daphnia magna

Journal of Toxicology and Environmental Health, Part A, 2009-01, Vol.72 (19), p.1181-1190

2009

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Complementary PLS and KNN algorithms for improved 3D-QSDAR consensus modeling of AhR binding

Journal of cheminformatics, 2013-11, Vol.5 (1), p.47-47, Article 47

2013

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C NMR-distance matrix descriptors: optimal abstract 3D space granularity for predicting estrogen binding

Journal of chemical information and modeling, 2012-07, Vol.52 (7), p.1854

2012

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Correlation of the Photolysis Half-Lives of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans with Molecular Structure

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-02, Vol.114 (7), p.2684-2688

2010

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Quantitative Structure–Property Relationship Studies on Ostwald Solubility and Partition Coefficients of Organic Solutes in Ionic Liquids

Journal of chemical and engineering data, 2008-05, Vol.53 (5), p.1085-1092

2008

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A computational study of the binding of 3-(arylidene) anabaseines to two major brain nicotinic acetylcholine receptors and to the acetylcholine binding protein

European journal of medicinal chemistry, 2010-06, Vol.45 (6), p.2433-2446

2010

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QSPR modeling of UV absorption intensities

Journal of computer-aided molecular design, 2007-07, Vol.21 (7), p.371-377

2007

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A comparative QSAR study of SVM and PPR in the correlation of lithium cation basicities

Collection of Czechoslovak chemical communications, 2009, Vol.74 (1), p.217-241

2009

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Rapid QSPR model development technique for prediction of vapor pressure of organic compounds

Computers & chemical engineering, 2007-09, Vol.31 (9), p.1123-1130

2007

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Quantitative Structure–Activity Relationship (QSAR) Modeling of EC 50 of Aquatic Toxicities for Daphnia magna

Journal of Toxicology and Environmental Health, Part A, 2009-10, Vol.72 (19), p.1181-1190

2009

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Computational identification of a phospholipidosis toxicophore using 13 C and 15 N NMR-distance based fingerprints

Bioorganic & medicinal chemistry, 2014-12, Vol.22 (23), p.6706-6714

2014

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QSPR study of the first and second critical micelle concentrations of cationic surfactants

Computers & chemical engineering, 2009-01, Vol.33 (1), p.321-332

2009

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Computational identification of a phospholipidosis toxicophore using 13C and 15N NMR-distance based fingerprints

Bioorganic & medicinal chemistry, 2014-12, Vol.22 (23), p.6706-6714

2014

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Erratum: 13 C NMR—Distance Matrix Descriptors: Optimal Abstract 3D Space Granularity for Predicting Estrogen Binding

Journal of chemical information and modeling, 2012-09, Vol.52 (9), p.2484-2484

2012

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13 C NMR–Distance Matrix Descriptors: Optimal Abstract 3D Space Granularity for Predicting Estrogen Binding

Journal of chemical information and modeling, 2012-07, Vol.52 (7), p.1854-1864

2012

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sup 13^C NMR-Distance Matrix Descriptors: Optimal Abstract 3D Space Granularity for Predicting Estrogen Binding

Journal of chemical information and modeling, 2012-07, Vol.52 (7), p.1854

2012

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13C NMR–Distance Matrix Descriptors: Optimal Abstract 3D Space Granularity for Predicting Estrogen Binding

Journal of chemical information and modeling, 2012-07, Vol.52 (7), p.1854-1864

2012

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Rigorous 3‐dimensional spectral data activity relationship approach modeling strategy for ToxCast estrogen receptor data classification, validation, and feature extraction

Computational identification of structural factors affecting the mutagenic potential of aromatic amines: study design and experimental validation

Computational identification of a phospholipidosis toxicophore using (13)C and (15)N NMR-distance based fingerprints

3D-SDAR modeling of hERG potassium channel affinity: A case study in model design and toxicophore identification

QSPR Study of Critical Micelle Concentrations of Nonionic Surfactants

4-Fluoro-3',4',5'-trimethoxychalcone as a new anti-invasive agent. From discovery to initial validation in an in vivo metastasis model

Partial least square and k‐nearest neighbor algorithms for improved 3D quantitative spectral data–activity relationship consensus modeling of acute toxicity

QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds

Quantitative Structure-Activity Relationship (QSAR) Modeling of EC50 of Aquatic Toxicities for Daphnia magna

Complementary PLS and KNN algorithms for improved 3D-QSDAR consensus modeling of AhR binding

C NMR-distance matrix descriptors: optimal abstract 3D space granularity for predicting estrogen binding

Correlation of the Photolysis Half-Lives of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans with Molecular Structure

Quantitative Structure–Property Relationship Studies on Ostwald Solubility and Partition Coefficients of Organic Solutes in Ionic Liquids

A computational study of the binding of 3-(arylidene) anabaseines to two major brain nicotinic acetylcholine receptors and to the acetylcholine binding protein

QSPR modeling of UV absorption intensities

A comparative QSAR study of SVM and PPR in the correlation of lithium cation basicities

Rapid QSPR model development technique for prediction of vapor pressure of organic compounds

Quantitative Structure–Activity Relationship (QSAR) Modeling of EC 50 of Aquatic Toxicities for Daphnia magna

Computational identification of a phospholipidosis toxicophore using 13 C and 15 N NMR-distance based fingerprints

QSPR study of the first and second critical micelle concentrations of cationic surfactants

Computational identification of a phospholipidosis toxicophore using 13C and 15N NMR-distance based fingerprints

Erratum: 13 C NMR—Distance Matrix Descriptors: Optimal Abstract 3D Space Granularity for Predicting Estrogen Binding

13 C NMR–Distance Matrix Descriptors: Optimal Abstract 3D Space Granularity for Predicting Estrogen Binding

sup 13^C NMR-Distance Matrix Descriptors: Optimal Abstract 3D Space Granularity for Predicting Estrogen Binding

13C NMR–Distance Matrix Descriptors: Optimal Abstract 3D Space Granularity for Predicting Estrogen Binding

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