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KLIFS: an overhaul after the first 5 years of supporting kinase research

Nucleic acids research, 2021-01, Vol.49 (D1), p.D562-D569

2021

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Predicting the target landscape of kinase inhibitors using 3D convolutional neural networks

PLoS computational biology, 2023-09, Vol.19 (9), p.e1011301-e1011301

2023

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Green Drug Discovery: Novel Fragment Space from the Biomass-Derived Molecule Dihydrolevoglucosenone (Cyrene TM )

Molecules (Basel, Switzerland), 2023-02, Vol.28 (4), p.1777

2023

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Pentameric ligand-gated ion channel ELIC is activated by GABA and modulated by benzodiazepines

Proceedings of the National Academy of Sciences - PNAS, 2012-10, Vol.109 (44), p.E3028-E3034

2012

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Fragment-to-Lead Medicinal Chemistry Publications in 2020

Journal of medicinal chemistry, 2022-01, Vol.65 (1), p.84-99

2022

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Photoswitching the Efficacy of a Small‐Molecule Ligand for a Peptidergic GPCR: from Antagonism to Agonism

Angewandte Chemie International Edition, 2018-09, Vol.57 (36), p.11608-11612

International ed. in English, 2018

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Fragment-to-Lead Medicinal Chemistry Publications in 2018

Journal of medicinal chemistry, 2020-05, Vol.63 (9), p.4430-4444

2020

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Development of a Selective ESI-MS Derivatization Reagent: Synthesis and Optimization for the Analysis of Aldehydes in Biological Mixtures

Analytical chemistry (Washington), 2008-12, Vol.80 (23), p.9042-9051

2008

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Structural Analysis of Chemokine Receptor–Ligand Interactions

Journal of medicinal chemistry, 2017-06, Vol.60 (12), p.4735-4779

2017

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Discovery of fragments inducing conformational effects in dynamic proteins using a second-harmonic generation biosensor

RSC advances, 2021-02, Vol.11 (13), p.7527-7537

2021

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3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

Journal of chemical information and modeling, 2017-02, Vol.57 (2), p.115-121

2017

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Fragment-to-Lead Medicinal Chemistry Publications in 2019

Journal of medicinal chemistry, 2020-12, Vol.63 (24), p.15494-15507

2020

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KLIFS: A Knowledge-Based Structural Database To Navigate Kinase–Ligand Interaction Space

Journal of medicinal chemistry, 2014-01, Vol.57 (2), p.249-277

2014

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Aminergic GPCR–Ligand Interactions: A Chemical and Structural Map of Receptor Mutation Data

Journal of medicinal chemistry, 2019-04, Vol.62 (8), p.3784-3839

2019

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3D‐e‐Chem: Structural Cheminformatics Workflows for Computer‐Aided Drug Discovery

ChemMedChem, 2018-03, Vol.13 (6), p.614-626

2018

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To Target or Not to Target Schistosoma mansoni Cyclic Nucleotide Phosphodiesterase 4A?

International journal of molecular sciences, 2023-04, Vol.24 (7), p.6817

2023

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PDEStrIAn: A Phosphodiesterase Structure and Ligand Interaction Annotated Database As a Tool for Structure-Based Drug Design

Journal of medicinal chemistry, 2016-08, Vol.59 (15), p.7029-7065

2016

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Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis

Journal of the American Chemical Society, 2011-04, Vol.133 (14), p.5363-5371

2011

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A toolbox of molecular photoswitches to modulate the CXCR3 chemokine receptor with light

Beilstein journal of organic chemistry, 2019-10, Vol.15 (1), p.2509-2523

2019

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Structure-Based Prediction of G‑Protein-Coupled Receptor Ligand Function: A β‑Adrenoceptor Case Study

Journal of chemical information and modeling, 2015-05, Vol.55 (5), p.1045-1061

2015

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Synthesis and Characterization of a Bidirectional Photoswitchable Antagonist Toolbox for Real-Time GPCR Photopharmacology

Journal of the American Chemical Society, 2018-03, Vol.140 (12), p.4232-4243

2018

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A Photoswitchable Agonist for the Histamine H3 Receptor, a Prototypic Family A G‐Protein‐Coupled Receptor

Angewandte Chemie International Edition, 2019-03, Vol.58 (14), p.4531-4535

International ed. in English, 2019

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Bromo-Cyclobutenaminones as New Covalent UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) Inhibitors

Pharmaceuticals (Basel, Switzerland), 2020-11, Vol.13 (11), p.362

2020

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Development of a microfluidic confocal fluorescence detection system for the hyphenation of nano-LC to on-line biochemical assays

Analytical and bioanalytical chemistry, 2010-12, Vol.398 (7-8), p.3023-3032

2010

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Discovery of Quinazolines as Histamine H4 Receptor Inverse Agonists Using a Scaffold Hopping Approach

Journal of medicinal chemistry, 2008-12, Vol.51 (24), p.7855-7865

2008

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KLIFS: an overhaul after the first 5 years of supporting kinase research

Predicting the target landscape of kinase inhibitors using 3D convolutional neural networks

Green Drug Discovery: Novel Fragment Space from the Biomass-Derived Molecule Dihydrolevoglucosenone (Cyrene TM )

Pentameric ligand-gated ion channel ELIC is activated by GABA and modulated by benzodiazepines

Fragment-to-Lead Medicinal Chemistry Publications in 2020

Photoswitching the Efficacy of a Small‐Molecule Ligand for a Peptidergic GPCR: from Antagonism to Agonism

Fragment-to-Lead Medicinal Chemistry Publications in 2018

Development of a Selective ESI-MS Derivatization Reagent: Synthesis and Optimization for the Analysis of Aldehydes in Biological Mixtures

Structural Analysis of Chemokine Receptor–Ligand Interactions

Discovery of fragments inducing conformational effects in dynamic proteins using a second-harmonic generation biosensor

3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

Fragment-to-Lead Medicinal Chemistry Publications in 2019

KLIFS: A Knowledge-Based Structural Database To Navigate Kinase–Ligand Interaction Space

Aminergic GPCR–Ligand Interactions: A Chemical and Structural Map of Receptor Mutation Data

3D‐e‐Chem: Structural Cheminformatics Workflows for Computer‐Aided Drug Discovery

To Target or Not to Target Schistosoma mansoni Cyclic Nucleotide Phosphodiesterase 4A?

PDEStrIAn: A Phosphodiesterase Structure and Ligand Interaction Annotated Database As a Tool for Structure-Based Drug Design

Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis

A toolbox of molecular photoswitches to modulate the CXCR3 chemokine receptor with light

Structure-Based Prediction of G‑Protein-Coupled Receptor Ligand Function: A β‑Adrenoceptor Case Study

Synthesis and Characterization of a Bidirectional Photoswitchable Antagonist Toolbox for Real-Time GPCR Photopharmacology

A Photoswitchable Agonist for the Histamine H3 Receptor, a Prototypic Family A G‐Protein‐Coupled Receptor

Bromo-Cyclobutenaminones as New Covalent UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) Inhibitors

Development of a microfluidic confocal fluorescence detection system for the hyphenation of nano-LC to on-line biochemical assays

Discovery of Quinazolines as Histamine H4 Receptor Inverse Agonists Using a Scaffold Hopping Approach

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