György M. Keserü

Orcid: 0000-0003-1039-7809

According to our database1, György M. Keserü authored at least 34 papers between 1998 and 2023.

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Bibliography

2023
SH2db, an information system for the SH2 domain.
Nucleic Acids Res., July, 2023

GPCRdb in 2023: state-specific structure models using AlphaFold2 and new ligand resources.
Nucleic Acids Res., January, 2023

2022
The G protein database, GproteinDb.
Nucleic Acids Res., 2022

Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled Receptors.
J. Chem. Inf. Model., 2022

2021
GPCRdb in 2021: integrating GPCR sequence, structure and function.
Nucleic Acids Res., 2021

WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors.
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
Comparative Evaluation of Covalent Docking Tools.
J. Chem. Inf. Model., 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
Dynamics and structural determinants of ligand recognition of the 5-HT6 receptor.
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

Thermodynamics of Fragment Binding.
J. Chem. Inf. Model., 2012

Multiple ligand docking by Glide: implications for virtual second-site screening.
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

Enthalpic Efficiency of Ligand Binding.
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
Impact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1).
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
High-Throughput Prediction of Blood-Brain Partitioning: A Thermodynamic Approach.
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


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