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Structural insights into probe-dependent positive allosterism of the GLP-1 receptor

Nature chemical biology, 2020-10, Vol.16 (10), p.1105-1110

2020

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Are induced fit protein conformational changes caused by ligand‐binding predictable? A molecular dynamics investigation

Journal of computational chemistry, 2017-06, Vol.38 (15), p.1229-1237

2017

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Identification of tyrosine kinase inhibitors that halt Plasmodium falciparum parasitemia

PloS one, 2020-11, Vol.15 (11), p.e0242372-e0242372

2020

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Molecular Basis for Necitumumab Inhibition of EGFR Variants Associated with Acquired Cetuximab Resistance

Molecular cancer therapeutics, 2018-02, Vol.17 (2), p.521-531

2018

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Detailed analysis of grid-based molecular docking: A case study of CDOCKER-A CHARMm-based MD docking algorithm

Journal of computational chemistry, 2003-10, Vol.24 (13), p.1549-1562

2003

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Lessons in Molecular Recognition: The Effects of Ligand and Protein Flexibility on Molecular Docking Accuracy

Journal of medicinal chemistry, 2004-01, Vol.47 (1), p.45-55

2004

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Crystal structure of human RIOK2 bound to a specific inhibitor

Open biology, 2019-04, Vol.9 (4), p.190037-190037

2019

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A high-throughput screen against pantothenate synthetase (PanC) identifies 3-biphenyl-4-cyanopyrrole-2-carboxylic acids as a new class of inhibitor with activity against Mycobacterium tuberculosis

PloS one, 2013-11, Vol.8 (11), p.e72786-e72786

2013

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What general conclusions can we draw from kinase profiling data sets?

Biochimica et biophysica acta, 2013-07, Vol.1834 (7), p.1425-1433

2013

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Reconstruction of 3D structures of MET antibodies from electron microscopy 2D class averages

PloS one, 2017-04, Vol.12 (4), p.e0175758-e0175758

2017

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Lessons in Molecular Recognition. 2. Assessing and Improving Cross-Docking Accuracy

Journal of chemical information and modeling, 2007-11, Vol.47 (6), p.2293-2302

2007

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Characteristic Physical Properties and Structural Fragments of Marketed Oral Drugs

Journal of medicinal chemistry, 2004-01, Vol.47 (1), p.224-232

2004

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Kinomics: characterizing the therapeutically validated kinase space

Drug discovery today, 2005-06, Vol.10 (12), p.839-846

2005

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Kinomics—structural biology and chemogenomics of kinase inhibitors and targets

BBA - Proteins and Proteomics, 2004-03, Vol.1697 (1-2), p.243-257

2004

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SDOCKER: A Method Utilizing Existing X-ray Structures To Improve Docking Accuracy

Journal of medicinal chemistry, 2004-06, Vol.47 (12), p.3142-3148

2004

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Hyperkeratose im Ösophagus – Ein ungeklärter Fall einer schweren Dysphagie

Zeitschrift für Gastroenterologie, 2023-07, Vol.61 (7), p.955-956

2023

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Barrett-Schleimhaut und Neoplasie

Die Gastroenterologie, 2024-05, Vol.19 (3), p.181-191

2024

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Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models

Journal of chemical theory and computation, 2018-05, Vol.14 (5), p.2721-2732

2018

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Novel route to the synthesis of 4-quinolyl isothiocyanates

Tetrahedron letters, 2006-03, Vol.47 (13), p.2161-2164

2006

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Structural determinants of dual incretin receptor agonism by tirzepatide

Proceedings of the National Academy of Sciences - PNAS, 2022-03, Vol.119 (13), p.e2116506119-e2116506119

2022

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Assessing search strategies for flexible docking

Journal of computational chemistry, 1998-11, Vol.19 (14), p.1623-1631

1998

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Knowledge-Based Strategy to Improve Ligand Pose Prediction Accuracy for Lead Optimization

Journal of chemical information and modeling, 2015-07, Vol.55 (7), p.1460-1468

2015

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Dependence of Molecular Properties on Proteomic Family for Marketed Oral Drugs

Journal of medicinal chemistry, 2006-06, Vol.49 (12), p.3451-3453

2006

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Chemical Fragments as Foundations for Understanding Target Space and Activity Prediction

Journal of medicinal chemistry, 2008-05, Vol.51 (9), p.2689-2700

2008

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Drugs in other drugs: a new look at drugs as fragments

Drug discovery today, 2007, Vol.12 (1), p.71-79

2007

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Structural insights into probe-dependent positive allosterism of the GLP-1 receptor

Are induced fit protein conformational changes caused by ligand‐binding predictable? A molecular dynamics investigation

Identification of tyrosine kinase inhibitors that halt Plasmodium falciparum parasitemia

Molecular Basis for Necitumumab Inhibition of EGFR Variants Associated with Acquired Cetuximab Resistance

Detailed analysis of grid-based molecular docking: A case study of CDOCKER-A CHARMm-based MD docking algorithm

Lessons in Molecular Recognition: The Effects of Ligand and Protein Flexibility on Molecular Docking Accuracy

Crystal structure of human RIOK2 bound to a specific inhibitor

A high-throughput screen against pantothenate synthetase (PanC) identifies 3-biphenyl-4-cyanopyrrole-2-carboxylic acids as a new class of inhibitor with activity against Mycobacterium tuberculosis

What general conclusions can we draw from kinase profiling data sets?

Reconstruction of 3D structures of MET antibodies from electron microscopy 2D class averages

Lessons in Molecular Recognition. 2. Assessing and Improving Cross-Docking Accuracy

Characteristic Physical Properties and Structural Fragments of Marketed Oral Drugs

Kinomics: characterizing the therapeutically validated kinase space

Kinomics—structural biology and chemogenomics of kinase inhibitors and targets

SDOCKER: A Method Utilizing Existing X-ray Structures To Improve Docking Accuracy

Hyperkeratose im Ösophagus – Ein ungeklärter Fall einer schweren Dysphagie

Barrett-Schleimhaut und Neoplasie

Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models

Novel route to the synthesis of 4-quinolyl isothiocyanates

Structural determinants of dual incretin receptor agonism by tirzepatide

Assessing search strategies for flexible docking

Knowledge-Based Strategy to Improve Ligand Pose Prediction Accuracy for Lead Optimization

Dependence of Molecular Properties on Proteomic Family for Marketed Oral Drugs

Chemical Fragments as Foundations for Understanding Target Space and Activity Prediction

Drugs in other drugs: a new look at drugs as fragments

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