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QSAR DataBank repository: open and linked qualitative and quantitative structure–activity relationship models

Journal of cheminformatics, 2015-06, Vol.7 (1), p.32-11, Article 32

2015

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Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives

SAR and QSAR in environmental research, 2020-12, Vol.31 (12), p.905-921

2020

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Quantitative structure-permeability relationships at various pH values for acidic and basic drugs and drug-like compounds

SAR and QSAR in environmental research, 2015-09, Vol.26 (7-9), p.701-719

2015

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Molecular property filters describing pharmacokinetics and drug binding

Current medicinal chemistry, 2012-04, Vol.19 (11), p.1646-1662

2012

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Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors

SAR and QSAR in environmental research, 2011-10, Vol.22 (7-8), p.757-774

2011

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Classifying bio-concentration factor with random forest algorithm, influence of the bio-accumulative vs. non-bio-accumulative compound ratio to modelling result, and applicability domain for random forest model

SAR and QSAR in environmental research, 2014-12, Vol.25 (12), p.967-981

2014

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Drugs, non-drugs, and disease category specificity: organ effects by ligand pharmacology

SAR and QSAR in environmental research, 2013, Vol.24 (4), p.319-331

2013

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Comparative analysis of local and consensus quantitative structure-activity relationship approaches for the prediction of bioconcentration factor

SAR and QSAR in environmental research, 2013-03, Vol.24 (3), p.175-199

2013

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pH-permeability profiles for drug substances: Experimental detection, comparison with human intestinal absorption and modelling

European journal of pharmaceutical sciences, 2018-10, Vol.123, p.429-440

2018

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Drugs, non-drugs, and disease category specificity: organ effects by ligand pharmacology1

SAR and QSAR in environmental research, 2013-04, Vol.24 (4), p.319-331

2013

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QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects

SAR and QSAR in environmental research, 2010-10, Vol.21 (7-8), p.711-729

2010

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P05-01 Ensuring in silico models for toxicology are FAIR

Toxicology letters, 2024-09, Vol.399, p.S132-S132

2024

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Drug efficiency indices for improvement of molecular docking scoring functions

Journal of computational chemistry, 2010-01, Vol.31 (1), p.174-184

2010

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Drugs, non-drugs, and disease category specificity: organ effects by ligand pharmacology 1

SAR and QSAR in environmental research, 2013-04, Vol.24 (4), p.319-331

2013

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The proposal of architecture for chemical splitting to optimize QSAR models for aquatic toxicity

Chemosphere (Oxford), 2008-06, Vol.72 (5), p.772-780

2008

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Non-Linear QSAR Treatment of Genotoxicity

Molecular simulation, 2000-08, Vol.24 (4-6), p.229-242

2000

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Perspective on the Relationship between Melting Points and Chemical Structure

Crystal growth & design, 2001-07, Vol.1 (4), p.261-265

2001

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Combination of a Modified Scoring Function with Two-Dimensional Descriptors for Calculation of Binding Affinities of Bulky, Flexible Ligands to Proteins

Journal of the American Chemical Society, 2006-02, Vol.128 (4), p.1233-1239

2006

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QSPR Correlation and Predictions of GC Retention Indexes for Methyl-Branched Hydrocarbons Produced by Insects

Analytical chemistry (Washington), 2000-01, Vol.72 (1), p.101-109

2000

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QSPR Treatment of the Soil Sorption Coefficients of Organic Pollutants

Journal of chemical information and modeling, 2005-01, Vol.45 (1), p.94-105

2005

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Structurally Diverse Quantitative Structure−Property Relationship Correlations of Technologically Relevant Physical Properties

Journal of Chemical Information and Computer Sciences, 2000-01, Vol.40 (1), p.1-18

2000

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Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs

Journal of chemical information and modeling, 2005-01, Vol.45 (1), p.106-114

2005

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Comparative quantitative structure-activity-activity relationships for toxicity to Tetrahymena pyriformis and Pimephales promelas

Alternatives to laboratory animals, 2007-03, Vol.35 (1), p.15-24

2007

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A General Treatment of Solubility. 3. Principal Component Analysis (PCA) of the Solubilities of Diverse Solutes in Diverse Solvents

Journal of chemical information and modeling, 2005-07, Vol.45 (4), p.913-923

2005

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QSAR Modeling of Genotoxicity on Non-congeneric Sets of Organic Compounds

The Artificial intelligence review, 2003-10, Vol.20 (1-2), p.13-38

2003

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QSAR DataBank repository: open and linked qualitative and quantitative structure–activity relationship models

Modelling of antiproliferative activity measured in HeLa cervical cancer cells in a series of xanthene derivatives

Quantitative structure-permeability relationships at various pH values for acidic and basic drugs and drug-like compounds

Molecular property filters describing pharmacokinetics and drug binding

Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors

Classifying bio-concentration factor with random forest algorithm, influence of the bio-accumulative vs. non-bio-accumulative compound ratio to modelling result, and applicability domain for random forest model

Drugs, non-drugs, and disease category specificity: organ effects by ligand pharmacology

Comparative analysis of local and consensus quantitative structure-activity relationship approaches for the prediction of bioconcentration factor

pH-permeability profiles for drug substances: Experimental detection, comparison with human intestinal absorption and modelling

Drugs, non-drugs, and disease category specificity: organ effects by ligand pharmacology1

QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects

P05-01 Ensuring in silico models for toxicology are FAIR

Drug efficiency indices for improvement of molecular docking scoring functions

Drugs, non-drugs, and disease category specificity: organ effects by ligand pharmacology 1

The proposal of architecture for chemical splitting to optimize QSAR models for aquatic toxicity

Non-Linear QSAR Treatment of Genotoxicity

Perspective on the Relationship between Melting Points and Chemical Structure

Combination of a Modified Scoring Function with Two-Dimensional Descriptors for Calculation of Binding Affinities of Bulky, Flexible Ligands to Proteins

QSPR Correlation and Predictions of GC Retention Indexes for Methyl-Branched Hydrocarbons Produced by Insects

QSPR Treatment of the Soil Sorption Coefficients of Organic Pollutants

Structurally Diverse Quantitative Structure−Property Relationship Correlations of Technologically Relevant Physical Properties

Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs

Comparative quantitative structure-activity-activity relationships for toxicity to Tetrahymena pyriformis and Pimephales promelas

A General Treatment of Solubility. 3. Principal Component Analysis (PCA) of the Solubilities of Diverse Solutes in Diverse Solvents

QSAR Modeling of Genotoxicity on Non-congeneric Sets of Organic Compounds

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