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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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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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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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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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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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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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Mind the Gap—Deciphering GPCR Pharmacology Using 3D Pharmacophores and Artificial Intelligence

Pharmaceuticals (Basel, Switzerland), 2022-10, Vol.15 (11), p.1304

2022

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Inhibitor Design Strategy Based on an Enzyme Structural Flexibility: A Case of Bacterial MurD Ligase

Journal of chemical information and modeling, 2014-05, Vol.54 (5), p.1451-1466

2014

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Structure versus function—The impact of computational methods on the discovery of specific GPCR–ligands

Bioorganic & medicinal chemistry, 2015-07, Vol.23 (14), p.3907-3912

2015

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LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters

Journal of chemical information and modeling, 2005-01, Vol.45 (1), p.160-169

2005

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Exploiting Water Dynamics for Pharmacophore Screening

Methods in molecular biology (Clifton, N.J.), 2021, Vol.2266, p.227

2021

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Efficient substrate screening and inhibitor testing of human CYP4Z1 using permeabilized recombinant fission yeast

Biochemical pharmacology, 2017-12, Vol.146, p.174-187

2017

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Structural Characteristics of the Allosteric Binding Site Represent a Key to Subtype Selective Modulators of Muscarinic Acetylcholine Receptors

Molecular informatics, 2015-08, Vol.34 (8), p.526-530

2015

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Discovery of Sanggenon G as a natural cell-permeable small-molecular weight inhibitor of X-linked inhibitor of apoptosis protein (XIAP)

FEBS open bio, 2014-01, Vol.4 (1), p.659-671

2014

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Molecular insight on the binding of NNRTI to K103N mutated HIV-1 RT: molecular dynamics simulations and dynamic pharmacophore analysis

Molecular bioSystems, 2016-01, Vol.12 (11), p.3385-3395

2016

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Benzene-1,3-dicarboxylic acid 2,5-dimethylpyrrole derivatives as multiple inhibitors of bacterial Mur ligases (MurC–MurF)

Bioorganic & medicinal chemistry, 2014-08, Vol.22 (15), p.4124-4134

2014

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Ligand-Specific Restriction of Extracellular Conformational Dynamics Constrains Signaling of the M 2 Muscarinic Receptor

ACS chemical biology, 2017-07, Vol.12 (7), p.1743-1748

2017

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Computational close up on protein-protein interactions: how to unravel the invisible using molecular dynamics simulations?

Wiley interdisciplinary reviews. Computational molecular science, 2015-09, Vol.5 (5), p.345-359

2015

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Arginase Structure and Inhibition: Catalytic Site Plasticity Reveals New Modulation Possibilities

Scientific reports, 2017-10, Vol.7 (1), p.13616-9, Article 13616

2017

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Dualsteric Muscarinic Antagonists–Orthosteric Binding Pose Controls Allosteric Subtype Selectivity

Journal of medicinal chemistry, 2014-08, Vol.57 (15), p.6739-6750

2014

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Prospective Virtual Screening in a Sparse Data Scenario: Design of Small-Molecule TLR2 Antagonists

ChemMedChem, 2014-04, Vol.9 (4), p.813-822

2014

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Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC–MurF): experimental and computational characterization

Journal of computer-aided molecular design, 2015-06, Vol.29 (6), p.541-560

2015

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Novel pharmacological chaperones that correct phenylketonuria in mice

Human molecular genetics, 2012-04, Vol.21 (8), p.1877-1887

2012

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Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation

Bioorganic & medicinal chemistry, 2011-12, Vol.19 (23), p.7168-7180

2011

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

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

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

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

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

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

Mind the Gap—Deciphering GPCR Pharmacology Using 3D Pharmacophores and Artificial Intelligence

Inhibitor Design Strategy Based on an Enzyme Structural Flexibility: A Case of Bacterial MurD Ligase

Structure versus function—The impact of computational methods on the discovery of specific GPCR–ligands

LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters

Exploiting Water Dynamics for Pharmacophore Screening

Efficient substrate screening and inhibitor testing of human CYP4Z1 using permeabilized recombinant fission yeast

Structural Characteristics of the Allosteric Binding Site Represent a Key to Subtype Selective Modulators of Muscarinic Acetylcholine Receptors

Discovery of Sanggenon G as a natural cell-permeable small-molecular weight inhibitor of X-linked inhibitor of apoptosis protein (XIAP)

Molecular insight on the binding of NNRTI to K103N mutated HIV-1 RT: molecular dynamics simulations and dynamic pharmacophore analysis

Benzene-1,3-dicarboxylic acid 2,5-dimethylpyrrole derivatives as multiple inhibitors of bacterial Mur ligases (MurC–MurF)

Ligand-Specific Restriction of Extracellular Conformational Dynamics Constrains Signaling of the M 2 Muscarinic Receptor

Computational close up on protein-protein interactions: how to unravel the invisible using molecular dynamics simulations?

Arginase Structure and Inhibition: Catalytic Site Plasticity Reveals New Modulation Possibilities

Dualsteric Muscarinic Antagonists–Orthosteric Binding Pose Controls Allosteric Subtype Selectivity

Prospective Virtual Screening in a Sparse Data Scenario: Design of Small-Molecule TLR2 Antagonists

Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC–MurF): experimental and computational characterization

Novel pharmacological chaperones that correct phenylketonuria in mice

Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation

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