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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.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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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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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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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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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

2010

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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

2024

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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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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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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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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

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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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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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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Irreversible inhibitors of the 3C protease of Coxsackie virus through templated assembly of protein-binding fragments

Nature communications, 2016-09, Vol.7 (1), p.12761-12761, Article 12761

2016

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Dynophore-Based Approach in Virtual Screening: A Case of Human DNA Topoisomerase IIα

International journal of molecular sciences, 2021-12, Vol.22 (24), p.13474

2021

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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?

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

New Proluciferin Substrates for Human CYP4 Family Enzymes

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

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

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

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

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

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

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

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

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

Irreversible inhibitors of the 3C protease of Coxsackie virus through templated assembly of protein-binding fragments

Dynophore-Based Approach in Virtual Screening: A Case of Human DNA Topoisomerase IIα

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