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Solving an Old Puzzle: Elucidation and Evaluation of the Binding Mode of Salvinorin A at the Kappa Opioid Receptor

Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.718

2023

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Next generation 3D pharmacophore modeling

Wiley interdisciplinary reviews. Computational molecular science, 2020-07, Vol.10 (4), p.e1468-n/a

2020

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Mechanistic Characterization of the Pharmacological Profile of HS-731, a Peripherally Acting Opioid Analgesic, at the µ-, δ-, κ-Opioid and Nociceptin Receptors

Molecules (Basel, Switzerland), 2022-01, Vol.27 (3), p.919

2022

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The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes

Drug discovery today, 2015-06, Vol.20 (6), p.686-702

2015

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Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands

PloS one, 2019-06, Vol.14 (6), p.e0218820-e0218820

2019

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Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

Journal of computer-aided molecular design, 2008-03, Vol.22 (3-4), p.213-228

2008

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New Proluciferin Substrates for Human CYP4 Family Enzymes

Applied biochemistry and biotechnology, 2021-01, Vol.193 (1), p.218-237

2021

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Mechanistic Understanding of Peptide Analogues, DALDA, [Dmt 1 ]DALDA, and KGOP01, Binding to the mu Opioid Receptor

Molecules (Basel, Switzerland), 2020-04, Vol.25 (9), p.2087

2020

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Identification of New Substrates and Inhibitors of Human CYP2A7

Molecules (Basel, Switzerland), 2024-05, Vol.29 (10), p.2191

2024

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HuskinDB, a database for skin permeation of xenobiotics

Scientific data, 2020-12, Vol.7 (1), p.426, Article 426

2020

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Complete Reaction Phenotyping of Propranolol and 4-Hydroxypropranolol with the 19 Enzymes of the Human UGT1 and UGT2 Families

International journal of molecular sciences, 2022-07, Vol.23 (13), p.7476

2022

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Efficient overlay of small organic molecules using 3D pharmacophores

Journal of computer-aided molecular design, 2006-12, Vol.20 (12), p.773-788

2006

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Author Correction: Targeted small molecule inhibitors blocking the cytolytic effects of pneumolysin and homologous toxins

Nature communications, 2024-05, Vol.15 (1), p.4323-4323, Article 4323

2024

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Development of an HPLC-MS/MS Method for Chiral Separation and Quantitation of (R)- and (S)-Salbutamol and Their Sulfoconjugated Metabolites in Urine to Investigate Stereoselective Sulfonation

Molecules (Basel, Switzerland), 2023-10, Vol.28 (20), p.7206

2023

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Identification of bioactive natural products by pharmacophore-based virtual screening

Current pharmaceutical design, 2010-05, Vol.16 (15), p.1666-1681

2010

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Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations

Journal of chemical information and modeling, 2006-07, Vol.46 (4), p.1848-1861

2006

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Antinociceptive Efficacy of the µ-Opioid/Nociceptin Peptide-Based Hybrid KGNOP1 in Inflammatory Pain without Rewarding Effects in Mice: An Experimental Assessment and Molecular Docking

Molecules (Basel, Switzerland), 2021-05, Vol.26 (11), p.3267

2021

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Biased Ligands Differentially Shape the Conformation of the Extracellular Loop Region in 5-HT2B Receptors

International journal of molecular sciences, 2020-12, Vol.21 (24), p.9728

2020

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Targeted small molecule inhibitors blocking the cytolytic effects of pneumolysin and homologous toxins

Nature communications, 2024-04, Vol.15 (1), p.3537-3537, Article 3537

2024

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NSC23766, a widely used inhibitor of Rac1 activation, additionally acts as a competitive antagonist at muscarinic acetylcholine receptors

The Journal of pharmacology and experimental therapeutics, 2013-10, Vol.347 (1), p.69-79

2013

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The µ opioid receptor and ligands acting at the µ opioid receptor, as therapeutics and potential therapeutics

Current pharmaceutical design, 2013-12, Vol.19 (42), p.7415

2013

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In Silico Prediction of Human Sulfotransferase 1E1 Activity Guided by Pharmacophores from Molecular Dynamics Simulations

The Journal of biological chemistry, 2016-01, Vol.291 (1), p.58-71

2016

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How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

Journal of Chemical Information and Modeling, 2009-03, Vol.49 (3), p.678-692

2009

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In Search for Multi-Target Ligands as Potential Agents for Diabetes Mellitus and Its Complications-A Structure-Activity Relationship Study on Inhibitors of Aldose Reductase and Protein Tyrosine Phosphatase 1B

Molecules (Basel, Switzerland), 2021-01, Vol.26 (2), p.330

2021

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N‐methyl‐D‐aspartate receptor dysfunction by unmutated human antibodies against the NR1 subunit

Annals of neurology, 2019-05, Vol.85 (5), p.771-776

2019

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Solving an Old Puzzle: Elucidation and Evaluation of the Binding Mode of Salvinorin A at the Kappa Opioid Receptor

Next generation 3D pharmacophore modeling

Mechanistic Characterization of the Pharmacological Profile of HS-731, a Peripherally Acting Opioid Analgesic, at the µ-, δ-, κ-Opioid and Nociceptin Receptors

The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes

Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands

Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

New Proluciferin Substrates for Human CYP4 Family Enzymes

Mechanistic Understanding of Peptide Analogues, DALDA, [Dmt 1 ]DALDA, and KGOP01, Binding to the mu Opioid Receptor

Identification of New Substrates and Inhibitors of Human CYP2A7

HuskinDB, a database for skin permeation of xenobiotics

Complete Reaction Phenotyping of Propranolol and 4-Hydroxypropranolol with the 19 Enzymes of the Human UGT1 and UGT2 Families

Efficient overlay of small organic molecules using 3D pharmacophores

Author Correction: Targeted small molecule inhibitors blocking the cytolytic effects of pneumolysin and homologous toxins

Development of an HPLC-MS/MS Method for Chiral Separation and Quantitation of (R)- and (S)-Salbutamol and Their Sulfoconjugated Metabolites in Urine to Investigate Stereoselective Sulfonation

Identification of bioactive natural products by pharmacophore-based virtual screening

Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst: A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations

Antinociceptive Efficacy of the µ-Opioid/Nociceptin Peptide-Based Hybrid KGNOP1 in Inflammatory Pain without Rewarding Effects in Mice: An Experimental Assessment and Molecular Docking

Biased Ligands Differentially Shape the Conformation of the Extracellular Loop Region in 5-HT2B Receptors

Targeted small molecule inhibitors blocking the cytolytic effects of pneumolysin and homologous toxins

NSC23766, a widely used inhibitor of Rac1 activation, additionally acts as a competitive antagonist at muscarinic acetylcholine receptors

The µ opioid receptor and ligands acting at the µ opioid receptor, as therapeutics and potential therapeutics

In Silico Prediction of Human Sulfotransferase 1E1 Activity Guided by Pharmacophores from Molecular Dynamics Simulations

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

In Search for Multi-Target Ligands as Potential Agents for Diabetes Mellitus and Its Complications-A Structure-Activity Relationship Study on Inhibitors of Aldose Reductase and Protein Tyrosine Phosphatase 1B

N‐methyl‐D‐aspartate receptor dysfunction by unmutated human antibodies against the NR1 subunit

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