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LightGBM: An Effective and Scalable Algorithm for Prediction of Chemical Toxicity–Application to the Tox21 and Mutagenicity Data Sets

Journal of chemical information and modeling, 2019-10, Vol.59 (10), p.4150-4158

2019

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Half-lives of PFOS, PFHxS and PFOA after end of exposure to contaminated drinking water

Occupational and environmental medicine (London, England), 2018-01, Vol.75 (1), p.46-51

2018

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Concentrations of perfluoroalkyl substances (PFASs) in human embryonic and fetal organs from first, second, and third trimester pregnancies

Environment international, 2019-03, Vol.124, p.482-492

2019

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The application of quantum mechanics in structure-based drug design

Expert opinion on drug discovery, 2013-03, Vol.8 (3), p.263-276

2013

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Phthalate esters on urban airborne particles: Levels in PM10 and PM2.5 from Mexico City and theoretical assessment of lung exposure

Environmental research, 2018-02, Vol.161, p.439-445

2018

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HLA-DR7 and HLA-DQ2: Transgenic mouse strains tested as a model system for ximelagatran hepatotoxicity

PloS one, 2017-09, Vol.12 (9), p.e0184744

2017

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Mixtures of persistent organic pollutants are found in vital organs of late gestation human fetuses

Chemosphere (Oxford), 2021-11, Vol.283, p.131125-131125, Article 131125

2021

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Quantifying the Benefits of Imputation over QSAR Methods in Toxicology Data Modeling

Journal of chemical information and modeling, 2024-04, Vol.64 (7), p.2624-2636

2024

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Fluoxetine Affects Differentiation of Midbrain Dopaminergic Neurons In Vitro

Molecular pharmacology, 2018-10, Vol.94 (4), p.1220-1231

2018

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Evaluation of chemical grouping workflows for flavor inhalation risk assessment: Selected furan moiety-containing chemicals as a case study

Computational toxicology, 2023-05, Vol.26, p.100269, Article 100269

2023

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Investigating the OECD database of per- and polyfluoroalkyl substances – chemical variation and applicability of current fate models

Environmental chemistry, 2020-01, Vol.17 (7), p.498

2020

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Chemical space, diversity and activity landscape analysis of estrogen receptor binders

RSC advances, 2018-01, Vol.8 (67), p.38229-38237

2018

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Creating an efficient screening model for TRPV1 agonists using conformal prediction

Computational toxicology, 2018-05, Vol.6, p.9-15

2018

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Targeting the inactive conformation of protein kinases: computational screening based on ligand conformation

MedChemComm, 2012-04, Vol.3 (4), p.434-440

2012

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Application of shape-based and pharmacophore-based in silico screens for identification of Type II protein kinase inhibitors

Journal of computer-aided molecular design, 2011-06, Vol.25 (6), p.569-581

2011

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On the early events of the calcium-induced activation of coagulation factor XIII-A 2 and tissue transglutaminase: an in silico study

Journal of biomolecular structure & dynamics, 2020-01, Vol.38 (1), p.152-167

2020

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Chemical space, diversity and activity landscape analysis of estrogen receptor bindersElectronic supplementary information (ESI) available. See DOI: 10.1039/c8ra07604a

2018-11

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Targeting the inactive conformation of protein kinases: computational screening based on ligand conformationElectronic supplementary information (ESI) available. See DOI: 10.1039/c1md00256b

2012-04

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On the early events of the calcium-induced activation of coagulation factor XIII-A2 and tissue transglutaminase: an in silico study

Journal of biomolecular structure & dynamics, 2020-01, Vol.38 (1), p.152-167

2020

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Phthalate esters on urban airborne particles: Levels in PM 10 and PM 2.5 from Mexico City and theoretical assessment of lung exposure

Environmental research, 2018-02, Vol.161, p.439

2018

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Computational Methods for Prediction of Protein-Ligand Interactions

Mucs, Daniel

2012

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Conformal prediction of HDAC inhibitors

SAR and QSAR in environmental research, 2019-04, Vol.30 (4), p.265-277

2019

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LightGBM: An Effective and Scalable Algorithm for Prediction of Chemical Toxicity–Application to the Tox21 and Mutagenicity Data Sets

Half-lives of PFOS, PFHxS and PFOA after end of exposure to contaminated drinking water

Concentrations of perfluoroalkyl substances (PFASs) in human embryonic and fetal organs from first, second, and third trimester pregnancies

The application of quantum mechanics in structure-based drug design

Phthalate esters on urban airborne particles: Levels in PM10 and PM2.5 from Mexico City and theoretical assessment of lung exposure

HLA-DR7 and HLA-DQ2: Transgenic mouse strains tested as a model system for ximelagatran hepatotoxicity

Mixtures of persistent organic pollutants are found in vital organs of late gestation human fetuses

Quantifying the Benefits of Imputation over QSAR Methods in Toxicology Data Modeling

Fluoxetine Affects Differentiation of Midbrain Dopaminergic Neurons In Vitro

Evaluation of chemical grouping workflows for flavor inhalation risk assessment: Selected furan moiety-containing chemicals as a case study

Investigating the OECD database of per- and polyfluoroalkyl substances – chemical variation and applicability of current fate models

Chemical space, diversity and activity landscape analysis of estrogen receptor binders

Creating an efficient screening model for TRPV1 agonists using conformal prediction

Targeting the inactive conformation of protein kinases: computational screening based on ligand conformation

Application of shape-based and pharmacophore-based in silico screens for identification of Type II protein kinase inhibitors

On the early events of the calcium-induced activation of coagulation factor XIII-A 2 and tissue transglutaminase: an in silico study

Chemical space, diversity and activity landscape analysis of estrogen receptor bindersElectronic supplementary information (ESI) available. See DOI: 10.1039/c8ra07604a

Targeting the inactive conformation of protein kinases: computational screening based on ligand conformationElectronic supplementary information (ESI) available. See DOI: 10.1039/c1md00256b

On the early events of the calcium-induced activation of coagulation factor XIII-A2 and tissue transglutaminase: an in silico study

Phthalate esters on urban airborne particles: Levels in PM 10 and PM 2.5 from Mexico City and theoretical assessment of lung exposure

Computational Methods for Prediction of Protein-Ligand Interactions

Conformal prediction of HDAC inhibitors

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