Antonella Ciancetta
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Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: meeting new challenges
I Kufareva, V Katritch, RC Stevens, R Abagyan
Structure 22 (8), 1120-1139, 2014
Targeting aquaporin function: potent inhibition of aquaglyceroporin-3 by a gold-based compound
AP Martins, A Marrone, A Ciancetta, A Galán Cobo, M Echevarría, ...
PloS one 7 (5), e37435, 2012
A3 Adenosine Receptors as Modulators of Inflammation: From Medicinal Chemistry to Therapy
KA Jacobson, S Merighi, K Varani, PA Borea, S Baraldi, ...
Medicinal research reviews 38 (4), 1031-1072, 2018
Rationalization of the inhibition activity of structurally related organometallic compounds against the drug target cathepsin B by DFT
A Casini, F Edafe, M Erlandsson, L Gonsalvi, A Ciancetta, N Re, A Ienco, ...
Dalton Transactions 39 (23), 5556-5563, 2010
Aquaporin inhibition by gold (III) compounds: new insights
AP Martins, A Ciancetta, A De Almeida, A Marrone, N Re, G Soveral, ...
ChemMedChem 8 (7), 1086-1092, 2013
Deciphering the complexity of ligand–protein recognition pathways using supervised molecular dynamics (SuMD) simulations
A Cuzzolin, M Sturlese, G Deganutti, V Salmaso, D Sabbadin, A Ciancetta, ...
Journal of chemical information and modeling 56 (4), 687-705, 2016
Bridging Molecular Docking to Membrane Molecular Dynamics To Investigate GPCR–Ligand Recognition: The Human A2A Adenosine Receptor as a Key Study
D Sabbadin, A Ciancetta, S Moro
Journal of Chemical Information and Modeling 54 (1), 169-183, 2014
DockBench: an integrated informatic platform bridging the gap between the robust validation of docking protocols and virtual screening simulations
A Cuzzolin, M Sturlese, I Malvacio, A Ciancetta, S Moro, R Ragno
Molecules 20 (6), 9977-9993, 2015
Understanding allosteric interactions in G protein-coupled receptors using Supervised Molecular Dynamics: A prototype study analysing the human A3 adenosine receptor positive …
G Deganutti, A Cuzzolin, A Ciancetta, S Moro
Bioorganic & Medicinal Chemistry 23 (14), 4065-4071, 2015
Advances in computational techniques to study GPCR–ligand recognition
A Ciancetta, D Sabbadin, S Federico, G Spalluto, S Moro
Trends in pharmacological sciences 36 (12), 878-890, 2015
Exploring the recognition pathway at the human A 2A adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulations
D Sabbadin, A Ciancetta, G Deganutti, A Cuzzolin, S Moro
Medchemcomm 6 (6), 1081-1085, 2015
A QM/MM study of the binding of RAPTA ligands to cathepsin B
A Ciancetta, S Genheden, U Ryde
Journal of computer-aided molecular design 25, 729-742, 2011
Structure-Guided Modification of Heterocyclic Antagonists of the P2Y14 Receptor
J Yu, A Ciancetta, S Dudas, S Duca, J Lottermoser, KA Jacobson
Journal of medicinal chemistry 61 (11), 4860-4882, 2018
South (S)-and North (N)-methanocarba-7-deazaadenosine analogues as inhibitors of human adenosine kinase
KS Toti, D Osborne, A Ciancetta, D Boison, KA Jacobson
Journal of medicinal chemistry 59 (14), 6860-6877, 2016
Structure-Based Design of 3-(4-Aryl-1H-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y14 Receptor Antagonists
A Junker, R Balasubramanian, A Ciancetta, E Uliassi, E Kiselev, ...
Journal of Medicinal Chemistry 59 (13), 6149-6168, 2016
Activation of carboplatin by carbonate: a theoretical investigation
A Ciancetta, C Coletti, A Marrone, N Re
Dalton Transactions 41 (41), 12960-12969, 2012
Structural Probing and Molecular Modeling of the A3 Adenosine Receptor: A Focus on Agonist Binding
A Ciancetta, KA Jacobson
Molecules 22 (3), 449, 2017
Alternative Quality Assessment Strategy to Compare Performances of GPCR-Ligand Docking Protocols: The Human Adenosine A2A Receptor as a Case Study
A Ciancetta, A Cuzzolin, S Moro
Journal of Chemical Information and Modeling 54 (8), 2243-2254, 2014
2-Arylpyrazolo[4,3-d]pyrimidin-7-amino Derivatives As New Potent and Selective Human A3 Adenosine Receptor Antagonists. Molecular Modeling Studies and …
L Squarcialupi, V Colotta, D Catarzi, F Varano, G Filacchioni, K Varani, ...
Journal of Medicinal Chemistry 56 (6), 2256-2269, 2013
7-Amino-2-phenylpyrazolo [4, 3-d] pyrimidine derivatives: Structural investigations at the 5-position to target human A1 and A2A adenosine receptors. Molecular modeling and …
L Squarcialupi, V Colotta, D Catarzi, F Varano, M Betti, K Varani, ...
European Journal of Medicinal Chemistry 84, 614-627, 2014
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