Ákos Tarcsay

Institute of Materials and Environmental Chemistry — Hungary

Computer Science · Physical Sciences

11h-index652citations22works0.02yr avg
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Research Topics

Computational Drug Discovery Methods(10), Receptor Mechanisms and Signaling(6), Pharmacogenetics and Drug Metabolism(5), Protein Structure and Dynamics(3), Drug Transport and Resistance Mechanisms(2)

Publications22 total

Navigating Chemical Space
2024
Compound design process - to a better start
2018
Charting the chemical space around the (iso)indoline scaffold, a comprehensive approach towards multitarget directed ligands
Bioorganic & Medicinal Chemistry Letters·2016· 4 citedOpen Access
The influence of 5-HT2A activity on a 5-HT2C specific in vivo assay used for early identification of multiple acting SERT and 5-HT2C receptor ligands
Bioorganic & Medicinal Chemistry Letters·2015· 2 citedOpen Access
Dynamics and structural determinants of ligand recognition of the 5-HT6 receptor
Journal of Computer-Aided Molecular Design·2015· 6 cited
Is there a link between selectivity and binding thermodynamics profiles?
Drug Discovery Today·2014· 43 cited
Conformational properties of propargyloxy-calix[4]arene tricarboxamides: NMR and DFT studies on the<i>O</i>-through-the-annulus rotation
Supramolecular chemistry·2014· 3 cited
ADMET Prediction Based on Protein Structures
2014· 1 cited
Conformational properties of propargyloxy-calix[4]arene tricarboxamides: NMR and DFT studies on the <i>O</i>-through-the-annulus rotation
Open MIND·2014Open Access
The Impact of Molecular Dynamics Sampling on the Performance of Virtual Screening against GPCRs
Journal of Chemical Information and Modeling·2013· 58 cited
Correction to Impact of Lipophilic Efficiency on Compound Quality
Journal of Medicinal Chemistry·2013· 2 cited
Contributions of Molecular Properties to Drug Promiscuity
Journal of Medicinal Chemistry·2013· 136 cited
A mitokondriális szénhidrát és aszkorbinsav transzport és anyagcsere szerepe az ozmotikus és oxidatív stresszadaptációban. = The role of mitochondrial carbohydrate and ascorbic acid transport and metabolism in the osmotic and oxidative stress adaptation.
Repository of the Academy's Library (Library of the Hungarian Academy of Sciences)·2013Open Access
Computational approaches for preclinical ADMET optimization
2013
Multiple ligand docking by Glide: implications for virtual second-site screening
Journal of Computer-Aided Molecular Design·2012· 37 cited
Comparative evaluation of pKa prediction tools on a drug discovery dataset
Journal of Pharmaceutical and Biomedical Analysis·2012· 43 cited
Quinolinyl- and phenantridinyl-acetamides as bradykinin B1 receptor antagonists
Bioorganic & Medicinal Chemistry Letters·2012· 25 citedOpen Access
Impact of Lipophilic Efficiency on Compound Quality
Journal of Medicinal Chemistry·2012· 159 cited
Homology Modeling and Binding Site Assessment of the Human P-Glycoprotein
Future Medicinal Chemistry·2011· 18 cited
<i>In silico</i>site of metabolism prediction of cytochrome P450-mediated biotransformations
Expert Opinion on Drug Metabolism & Toxicology·2011· 54 cited
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Frequent Co-authors

György M. Keserű(14), Márton Vass(3), Kinga Nyíri(2), Gábor Paragi(2), Balázs Jójárt(2), Ferenc Bogár(2), Sándor Kolok(2), Mónika Vastag(2), György Domány(2), András Szarka(2), András Salgó(2), Olivér Éliás(2), Zsolt Némethy(2), András Simon(2), L. Balazs(2), István Bitter(2), György Tibor Balogh(1), Róbert Kiss(1), János Éles(1), Gyula Beke(1)