György M. Keserü

38 papers Journal 38

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors. J. Chem. Inf. Model. Tibor Viktor Szalai, Nikolett Péczka, Levente Sipos-Szabó, László Petri, Dávid Bajusz, György M. Keserü
2024	J	`jnl`	Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential. J. Chem. Inf. Model. Sonja Peter, Lydia Siragusa, Morgan C. Thomas, Tommaso Palomba, Simon Cross, Noel M. O'Boyle, Dávid Bajusz, György G. Ferenczy, György M. Keserü, Giovanni Bottegoni, Brian Joseph Bender, I-Jen Chen, Chris de Graaf
2024	J	`jnl`	Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments. J. Chem. Inf. Model. Tibor Viktor Szalai, Dávid Bajusz, Rita Börzsei, Balázs Zoltán Zsidó, Janez Ilas, György G. Ferenczy, Csaba Hetényi, György M. Keserü
2024	J	`jnl`	Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries? J. Chem. Inf. Model. Levente M. Mihalovits, Tibor Viktor Szalai, Dávid Bajusz, György M. Keserü
2023	J	`jnl`	GPCRdb in 2023: state-specific structure models using AlphaFold2 and new ligand resources. Nucleic Acids Res. Gáspár Pándy-Szekeres, Jimmy Caroli, Alibek Mamyrbekov, Ali A Kermani, György M. Keserü, Albert J. Kooistra, David E. Gloriam
2023	J	`jnl`	SH2db, an information system for the SH2 domain. Nucleic Acids Res. Dávid Bajusz, Gáspár Pándy-Szekeres, Ágnes Takács, Elvin D. de araujo, György M. Keserü
2022	J	`jnl`	Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled Receptors. J. Chem. Inf. Model. Amanda E. Wakefield, Dávid Bajusz, Dima Kozakov, György M. Keserü, Sandor Vajda
2022	J	`jnl`	The G protein database, GproteinDb. Nucleic Acids Res. Gáspár Pándy-Szekeres, Mauricio Esguerra, Alexander S. Hauser, Jimmy Caroli, Christian Munk, Steven Pilger, György M. Keserü, Albert J. Kooistra, David E. Gloriam
2021	J	`jnl`	GPCRdb in 2021: integrating GPCR sequence, structure and function. Nucleic Acids Res. Albert J. Kooistra, Stefan Mordalski, Gáspár Pándy-Szekeres, Mauricio Esguerra, Alibek Mamyrbekov, Christian Munk, György M. Keserü, David E. Gloriam
2021	J	`jnl`	WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors. J. Comput. Aided Mol. Des. Andrea Scarpino, László Petri, Damijan Knez, Tímea Imre, Péter Ábrányi-Balogh, György G. Ferenczy, Stanislav Gobec, György M. Keserü
2020	J	`jnl`	Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations. J. Chem. Inf. Model. Levente M. Mihalovits, György G. Ferenczy, György M. Keserü
2020	J	`jnl`	Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery. J. Chem. Inf. Model. Amanda E. Wakefield, Christine Yueh, Dmitri Beglov, Marcelo Santos Castilho, Dima Kozakov, György M. Keserü, Adrian Whitty, Sandor Vajda
2020	J	`jnl`	Large-scale evaluation of cytochrome P450 2C9 mediated drug interaction potential with machine learning-based consensus modeling. J. Comput. Aided Mol. Des. Anita Rácz, György M. Keserü
2019	J	`jnl`	Catalytic Mechanism and Covalent Inhibition of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials. J. Chem. Inf. Model. Levente M. Mihalovits, György G. Ferenczy, György M. Keserü
2019	J	`jnl`	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. Zoltán Orgován, György G. Ferenczy, György M. Keserü
2018	J	`jnl`	Comparative Evaluation of Covalent Docking Tools. J. Chem. Inf. Model. Andrea Scarpino, György G. Ferenczy, György M. Keserü
2018	J	`jnl`	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. Zoltán Orgován, György G. Ferenczy, Thomas Steinbrecher, Bence Szilágyi, Dávid Bajusz, György M. Keserü
2016	J	`jnl`	Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening. J. Chem. Inf. Model. Dávid Bajusz, György G. Ferenczy, György M. Keserü
2016	J	`jnl`	Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments. J. Chem. Inf. Model. Ádám A. Kelemen, Robert Kiss, György G. Ferenczy, László Kovács, Beáta Flachner, Zsolt Lorincz, György M. Keserü
2015	J	`jnl`	A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands. J. Comput. Aided Mol. Des. Ádám A. Kelemen, György G. Ferenczy, György M. Keserü
2015	J	`jnl`	Dynamics and structural determinants of ligand recognition of the 5-HT6 receptor. J. Comput. Aided Mol. Des. Márton Vass, Balázs Jójárt, Ferenc Bogár, Gábor Paragi, György M. Keserü, Ákos Tarcsay
2015	J	`jnl`	Erratum to: A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands. J. Comput. Aided Mol. Des. Ádám A. Kelemen, György G. Ferenczy, György M. Keserü
2013	J	`jnl`	The Impact of Molecular Dynamics Sampling on the Performance of Virtual Screening against GPCRs. J. Chem. Inf. Model. Ákos Tarcsay, Gábor Paragi, Márton Vass, Balázs Jójárt, Ferenc Bogár, György M. Keserü
2012	J	`jnl`	Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor. J. Chem. Inf. Model. Robert Kiss, Mark Sandor, Anikó Gere, Éva Schmidt, György Balogh, Béla Kiss, László Molnár, Christian Lemmen, György M. Keserü
2012	J	`jnl`	Multiple ligand docking by Glide: implications for virtual second-site screening. J. Comput. Aided Mol. Des. Márton Vass, Ákos Tarcsay, György M. Keserü
2012	J	`jnl`	Thermodynamics of Fragment Binding. J. Chem. Inf. Model. György G. Ferenczy, György M. Keserü
2010	J	`jnl`	Enthalpic Efficiency of Ligand Binding. J. Chem. Inf. Model. György G. Ferenczy, György M. Keserü
2010	J	`jnl`	Site of metabolism prediction on cytochrome P450 2C9: a knowledge-based docking approach. J. Comput. Aided Mol. Des. Ákos Tarcsay, Robert Kiss, György M. Keserü
2010	J	`jnl`	Virtual Fragment Docking by Glide: a Validation Study on 190 Protein-Fragment Complexes. J. Chem. Inf. Model. Mark Sandor, Robert Kiss, György M. Keserü
2008	J	`jnl`	Activation Mechanism of the Human Histamine H4 Receptor - An Explicit Membrane Molecular Dynamics Simulation Study. J. Chem. Inf. Model. Balázs Jójárt, Robert Kiss, Béla Viskolcz, György M. Keserü
2007	J	`jnl`	Effective virtual screening protocol for CYP2C9 ligands using a screening site constructed from flurbiprofen and S-warfarin pockets. J. Comput. Aided Mol. Des. Tímea Polgár, Dóra K. Menyhárd, György M. Keserü
2007	J	`jnl`	Impact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1). J. Chem. Inf. Model. Tímea Polgár, Csaba Magyar, István Simon, György M. Keserü
2006	J	`jnl`	Ensemble Docking into Flexible Active Sites. Critical Evaluation of FlexE against JNK-3 and beta-Secretase. J. Chem. Inf. Model. Tímea Polgár, György M. Keserü
2002	J	`jnl`	METAPRINT: A Metabolic Fingerprint. Application to Cassette Design for High-Throughput ADME Screening. J. Chem. Inf. Comput. Sci. György M. Keserü, László Molnár
2001	J	`jnl`	A virtual high throughput screen for high affinity cytochrome P450cam substrates. Implications for in silico prediction of drug metabolism. J. Comput. Aided Mol. Des. György M. Keserü
2001	J	`jnl`	Hessian-free low-mode conformational search for large-scale protein loop optimization: application to c-jun N-terminal kinase JNK3. J. Comput. Chem. István Kolossváry, György M. Keserü
2001	J	`jnl`	High-Throughput Prediction of Blood-Brain Partitioning: A Thermodynamic Approach. J. Chem. Inf. Comput. Sci. György M. Keserü, László Molnár
1998	J	`jnl`	Comparison of ab initio and density functional methods for vibrational analysis of TeCl4. J. Comput. Chem. Attila Kovács, Gábor I. Csonka, György M. Keserü