György M. Keserü
Orcid: 0000-0003-1039-7809
According to our database1,
György M. Keserü
authored at least 34 papers
between 1998 and 2023.
Collaborative distances:
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Bibliography
2023
GPCRdb in 2023: state-specific structure models using AlphaFold2 and new ligand resources.
Nucleic Acids Res., January, 2023
2022
J. Chem. Inf. Model., 2022
2021
Nucleic Acids Res., 2021
J. Comput. Aided Mol. Des., 2021
2020
Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery.
J. Chem. Inf. Model., 2020
Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations.
J. Chem. Inf. Model., 2020
Large-scale evaluation of cytochrome P450 2C9 mediated drug interaction potential with machine learning-based consensus modeling.
J. Comput. Aided Mol. Des., 2020
2019
Catalytic Mechanism and Covalent Inhibition of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials.
J. Chem. Inf. Model., 2019
The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case study.
J. Comput. Aided Mol. Des., 2019
2018
Validation of tautomeric and protomeric binding modes by free energy calculations. A case study for the structure based optimization of d-amino acid oxidase inhibitors.
J. Comput. Aided Mol. Des., 2018
2016
Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments.
J. Chem. Inf. Model., 2016
Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening.
J. Chem. Inf. Model., 2016
2015
J. Comput. Aided Mol. Des., 2015
Erratum to: A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands.
J. Comput. Aided Mol. Des., 2015
A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands.
J. Comput. Aided Mol. Des., 2015
2013
The Impact of Molecular Dynamics Sampling on the Performance of Virtual Screening against GPCRs.
J. Chem. Inf. Model., 2013
2012
Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor.
J. Chem. Inf. Model., 2012
J. Comput. Aided Mol. Des., 2012
2010
Virtual Fragment Docking by Glide: a Validation Study on 190 Protein-Fragment Complexes.
J. Chem. Inf. Model., 2010
Site of metabolism prediction on cytochrome P450 2C9: a knowledge-based docking approach.
J. Comput. Aided Mol. Des., 2010
2008
Activation Mechanism of the Human Histamine H4 Receptor - An Explicit Membrane Molecular Dynamics Simulation Study.
J. Chem. Inf. Model., 2008
2007
J. Chem. Inf. Model., 2007
Effective virtual screening protocol for CYP2C9 ligands using a screening site constructed from flurbiprofen and S-warfarin pockets.
J. Comput. Aided Mol. Des., 2007
2006
Ensemble Docking into Flexible Active Sites. Critical Evaluation of FlexE against JNK-3 and beta-Secretase.
J. Chem. Inf. Model., 2006
2002
METAPRINT: A Metabolic Fingerprint. Application to Cassette Design for High-Throughput ADME Screening.
J. Chem. Inf. Comput. Sci., 2002
2001
J. Chem. Inf. Comput. Sci., 2001
Hessian-free low-mode conformational search for large-scale protein loop optimization: application to c-jun N-terminal kinase JNK3.
J. Comput. Chem., 2001
A virtual high throughput screen for high affinity cytochrome P450cam substrates. Implications for in silico prediction of drug metabolism.
J. Comput. Aided Mol. Des., 2001
1998
Comparison of ab initio and density functional methods for vibrational analysis of TeCl4.
J. Comput. Chem., 1998