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György M. Keserü
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2020 – today
- 2023
- [j34]Gáspár Pándy-Szekeres, Jimmy Caroli, Alibek Mamyrbekov, Ali A Kermani, György M. Keserü, Albert J. Kooistra
, David E. Gloriam
GPCRdb in 2023: state-specific structure models using AlphaFold2 and new ligand resources. Nucleic Acids Res. 51(D1): 395-402 (2023) - [j33]Dávid Bajusz
SH2db, an information system for the SH2 domain. Nucleic Acids Res. 51(W1): 542-552 (2023) - 2022
- [j32]Amanda E. Wakefield
Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled Receptors. J. Chem. Inf. Model. 62(20): 4937-4954 (2022) - [j31]Gáspár Pándy-Szekeres, Mauricio Esguerra
The G protein database, GproteinDb. Nucleic Acids Res. 50(D1): 518-525 (2022) - 2021
- [j30]Andrea Scarpino, László Petri
WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors. J. Comput. Aided Mol. Des. 35(2): 223-244 (2021) - [j29]Albert J. Kooistra
GPCRdb in 2021: integrating GPCR sequence, structure and function. Nucleic Acids Res. 49(Database-Issue): D335-D343 (2021) - 2020
- [j28]Anita Rácz, György M. Keserü:
Large-scale evaluation of cytochrome P450 2C9 mediated drug interaction potential with machine learning-based consensus modeling. J. Comput. Aided Mol. Des. 34(8): 831-839 (2020) - [j27]Levente M. Mihalovits
Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations. J. Chem. Inf. Model. 60(12): 6579-6594 (2020) - [j26]Amanda E. Wakefield
Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery. J. Chem. Inf. Model. 60(12): 6612-6623 (2020)
2010 – 2019
- 2019
- [j25]Zoltán Orgován, György G. Ferenczy, György M. Keserü
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. 33(9): 787-797 (2019) - [j24]Levente M. Mihalovits
Catalytic Mechanism and Covalent Inhibition of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials. J. Chem. Inf. Model. 59(12): 5161-5173 (2019) - 2018
- [j23]Zoltán Orgován, György G. Ferenczy
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. 32(2): 331-345 (2018) - [j22]Andrea Scarpino
Comparative Evaluation of Covalent Docking Tools. J. Chem. Inf. Model. 58(7): 1441-1458 (2018) - 2016
- [j21]Dávid Bajusz
Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening. J. Chem. Inf. Model. 56(1): 234-247 (2016) - [j20]Ádám A. Kelemen, Robert Kiss
Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments. J. Chem. Inf. Model. 56(2): 412-422 (2016) - 2015
- [j19]Ádám A. Kelemen, György G. Ferenczy
A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands. J. Comput. Aided Mol. Des. 29(1): 59-66 (2015) - [j18]Ádám A. Kelemen, György G. Ferenczy
Erratum to: A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands. J. Comput. Aided Mol. Des. 29(1): 67 (2015) - [j17]Márton Vass, Balázs Jójárt, Ferenc Bogár
Dynamics and structural determinants of ligand recognition of the 5-HT6 receptor. J. Comput. Aided Mol. Des. 29(12): 1137-1149 (2015) - 2013
- [j16]Ákos Tarcsay, Gábor Paragi, Márton Vass, Balázs Jójárt, Ferenc Bogár
The Impact of Molecular Dynamics Sampling on the Performance of Virtual Screening against GPCRs. J. Chem. Inf. Model. 53(11): 2990-2999 (2013) - 2012
- [j15]Márton Vass, Ákos Tarcsay, György M. Keserü
Multiple ligand docking by Glide: implications for virtual second-site screening. J. Comput. Aided Mol. Des. 26(7): 821-834 (2012) - [j14]Robert Kiss
Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor. J. Chem. Inf. Model. 52(1): 233-242 (2012) - [j13]György G. Ferenczy
Thermodynamics of Fragment Binding. J. Chem. Inf. Model. 52(4): 1039-1045 (2012) - 2010
- [j12]Ákos Tarcsay, Robert Kiss
Site of metabolism prediction on cytochrome P450 2C9: a knowledge-based docking approach. J. Comput. Aided Mol. Des. 24(5): 399-408 (2010) - [j11]Mark Sandor, Robert Kiss
Virtual Fragment Docking by Glide: a Validation Study on 190 Protein-Fragment Complexes. J. Chem. Inf. Model. 50(6): 1165-1172 (2010) - [j10]György G. Ferenczy
Enthalpic Efficiency of Ligand Binding. J. Chem. Inf. Model. 50(9): 1536-1541 (2010)
2000 – 2009
- 2008
- [j9]Balázs Jójárt, Robert Kiss
Activation Mechanism of the Human Histamine H4 Receptor - An Explicit Membrane Molecular Dynamics Simulation Study. J. Chem. Inf. Model. 48(6): 1199-1210 (2008) - 2007
- [j8]Tímea Polgár
Effective virtual screening protocol for CYP2C9 ligands using a screening site constructed from flurbiprofen and S-warfarin pockets. J. Comput. Aided Mol. Des. 21(9): 539-548 (2007) - [j7]Tímea Polgár
Impact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1). J. Chem. Inf. Model. 47(6): 2366-2373 (2007) - 2006
- [j6]Tímea Polgár
Ensemble Docking into Flexible Active Sites. Critical Evaluation of FlexE against JNK-3 and beta-Secretase. J. Chem. Inf. Model. 46(4): 1795-1805 (2006) - 2002
- [j5]György M. Keserü
METAPRINT: A Metabolic Fingerprint. Application to Cassette Design for High-Throughput ADME Screening. J. Chem. Inf. Comput. Sci. 42(2): 437-444 (2002) - 2001
- [j4]György M. Keserü
A virtual high throughput screen for high affinity cytochrome P450cam substrates. Implications for in silico prediction of drug metabolism. J. Comput. Aided Mol. Des. 15(7): 649-657 (2001) - [j3]István Kolossváry, György M. Keserü
Hessian-free low-mode conformational search for large-scale protein loop optimization: application to c-jun N-terminal kinase JNK3. J. Comput. Chem. 22(1): 21-30 (2001) - [j2]György M. Keserü
High-Throughput Prediction of Blood-Brain Partitioning: A Thermodynamic Approach. J. Chem. Inf. Comput. Sci. 41(1): 120-128 (2001)
1990 – 1999
- 1998
- [j1]Attila Kovács, Gábor I. Csonka, György M. Keserü:
Comparison of ab initio and density functional methods for vibrational analysis of TeCl4. J. Comput. Chem. 19(3): 308-318 (1998)
Coauthor Index
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