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KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development

Journal of cheminformatics, 2020-04, Vol.12 (1), p.24-17, Article 24

2020

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VAMMPIRE: A Matched Molecular Pairs Database for Structure-Based Drug Design and Optimization

Journal of medicinal chemistry, 2013-06, Vol.56 (12), p.5203-5207

2013

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Computational tools for polypharmacology and repurposing

Future medicinal chemistry, 2011-06, Vol.3 (8), p.961-968

2011

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Synthetic cannabinoids: In silico prediction of the cannabinoid receptor 1 affinity by a quantitative structure-activity relationship model

Toxicology letters, 2016-03, Vol.245, p.1-6

2016

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Exploring the Chemical Space of Multitarget Ligands Using Aligned Self-Organizing Maps

ACS medicinal chemistry letters, 2013-12, Vol.4 (12), p.1169-1172

2013

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DrugBank screening revealed alitretinoin and bexarotene as liver X receptor modulators

Bioorganic & medicinal chemistry letters, 2017-03, Vol.27 (5), p.1193-1198

2017

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Emergence of succinate dehydrogenase inhibitor resistance of Pyrenophora teres in Europe

Pest management science, 2016-10, Vol.72 (10), p.1977-1988

2016

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In Silico Models to Predict the Perturbation of Molecular Initiating Events Related to Thyroid Hormone Homeostasis

Chemical research in toxicology, 2021-02, Vol.34 (2), p.396-411

2021

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VAMMPIRE-LORD: A Web Server for Straightforward Lead Optimization Using Matched Molecular Pairs

Journal of chemical information and modeling, 2015-02, Vol.55 (2), p.207-213

2015

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Design of dual ligands using excessive pharmacophore query alignment

Journal of cheminformatics, 2012-05, Vol.4 (Suppl 1), p.O11-O11, Article O11

2012

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Fragment-based identification of multi-target ligands by self-organizing map alignment

Journal of cheminformatics, 2012-05, Vol.4 (Suppl 1), p.P57-P57, Article P57

2012

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Investigation of imatinib and other approved drugs as starting points for antidiabetic drug discovery with FXR modulating activity

Biochemical pharmacology, 2012-06, Vol.83 (12), p.1674-1681

2012

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Multi-dimensional target profiling of N,4-diaryl-1,3-thiazole-2-amines as potent inhibitors of eicosanoid metabolism

European journal of medicinal chemistry, 2014-09, Vol.84, p.302-311

2014

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PENG: A Neural Gas-Based Approach for Pharmacophore Elucidation. Method Design, Validation, and Virtual Screening for Novel Ligands of LTA4H

Journal of chemical information and modeling, 2015-02, Vol.55 (2), p.284-293

2015

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Evaluation of structure-derived pharmacophore of soluble epoxide hydrolase inhibitors by virtual screening

Bioorganic & medicinal chemistry letters, 2012-11, Vol.22 (21), p.6762-6765

2012

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Computer-Aided Selective Optimization of Side Activities of Talinolol

ACS medicinal chemistry letters, 2019-06, Vol.10 (6), p.899-903

2019

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Argyreia nervosa (Burm. f.): Receptor profiling of lysergic acid amide and other potential psychedelic LSD-like compounds by computational and binding assay approaches

Journal of ethnopharmacology, 2013-07, Vol.148 (2), p.492-497

2013

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Dual-Target Virtual Screening by Pharmacophore Elucidation and Molecular Shape Filtering

ACS medicinal chemistry letters, 2012-02, Vol.3 (2), p.155-158

2012

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Identification of novel farnesoid X receptor modulators using a combined ligand- and structure-based virtual screening

MedChemComm, 2013-06, Vol.4 (6), p.920

2013

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Molecular characterization of EP6—A novel imidazo[1,2- a]pyridine based direct 5-lipoxygenase inhibitor

Biochemical pharmacology, 2012-01, Vol.83 (2), p.228-240

2012

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Identification of novel farnesoid X receptor modulators using a combined ligand- and structure-based virtual screeningElectronic supplementary information (ESI) available: A full list of screened compounds; configuration of the conformer generation procedure and large pictures of the pharmacophore model; analysis of the retrospective virtual screening procedure. See DOI: 10.1039/c3md00049d

2013-05

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Complementary Screening Techniques Yielded Fragments that Inhibit the Phosphatase Activity of Soluble Epoxide Hydrolase

ChemMedChem, 2011-12, Vol.6 (12), p.2146-2149

2011

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KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development

VAMMPIRE: A Matched Molecular Pairs Database for Structure-Based Drug Design and Optimization

Computational tools for polypharmacology and repurposing

Synthetic cannabinoids: In silico prediction of the cannabinoid receptor 1 affinity by a quantitative structure-activity relationship model

Exploring the Chemical Space of Multitarget Ligands Using Aligned Self-Organizing Maps

DrugBank screening revealed alitretinoin and bexarotene as liver X receptor modulators

Emergence of succinate dehydrogenase inhibitor resistance of Pyrenophora teres in Europe

In Silico Models to Predict the Perturbation of Molecular Initiating Events Related to Thyroid Hormone Homeostasis

VAMMPIRE-LORD: A Web Server for Straightforward Lead Optimization Using Matched Molecular Pairs

Design of dual ligands using excessive pharmacophore query alignment

Fragment-based identification of multi-target ligands by self-organizing map alignment

Investigation of imatinib and other approved drugs as starting points for antidiabetic drug discovery with FXR modulating activity

Multi-dimensional target profiling of N,4-diaryl-1,3-thiazole-2-amines as potent inhibitors of eicosanoid metabolism

PENG: A Neural Gas-Based Approach for Pharmacophore Elucidation. Method Design, Validation, and Virtual Screening for Novel Ligands of LTA4H

Evaluation of structure-derived pharmacophore of soluble epoxide hydrolase inhibitors by virtual screening

Computer-Aided Selective Optimization of Side Activities of Talinolol

Argyreia nervosa (Burm. f.): Receptor profiling of lysergic acid amide and other potential psychedelic LSD-like compounds by computational and binding assay approaches

Dual-Target Virtual Screening by Pharmacophore Elucidation and Molecular Shape Filtering

Identification of novel farnesoid X receptor modulators using a combined ligand- and structure-based virtual screening

Molecular characterization of EP6—A novel imidazo[1,2- a]pyridine based direct 5-lipoxygenase inhibitor

Complementary Screening Techniques Yielded Fragments that Inhibit the Phosphatase Activity of Soluble Epoxide Hydrolase

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