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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
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
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
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
Molecules 20 (6), 9977-9993, 2015
Exploring protein-peptide recognition pathways using a supervised molecular dynamics approach
V Salmaso, M Sturlese, A Cuzzolin, S Moro
Structure 25 (4), 655-662. e2, 2017
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
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
Combining self-and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2
V Salmaso, M Sturlese, A Cuzzolin, S Moro
Journal of Computer-Aided Molecular Design 32 (1), 251-264, 2018
Implementing the “best template searching” tool into Adenosiland platform
M Floris, D Sabbadin, A Ciancetta, R Medda, A Cuzzolin, S Moro
In silico pharmacology 1 (1), 25, 2013
AquaMMapS: an alternative tool to monitor the role of water molecules during protein–ligand association
A Cuzzolin, G Deganutti, V Salmaso, M Sturlese, S Moro
ChemMedChem 13 (6), 522-531, 2018
ALK kinase domain mutations in primary anaplastic large cell lymphoma: consequences on NPM-ALK activity and sensitivity to tyrosine kinase inhibitors
F Lovisa, G Cozza, A Cristiani, A Cuzzolin, A Albiero, L Mussolin, M Pillon, ...
PLoS One 10 (4), e0121378, 2015
DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015
V Salmaso, M Sturlese, A Cuzzolin, S Moro
Journal of computer-aided molecular design 30 (9), 773-789, 2016
PathwayMap: Molecular pathway association with self-normalizing neural networks
J Jimenez, D Sabbadin, A Cuzzolin, G Martinez-Rosell, J Gora, ...
Journal of chemical information and modeling 59 (3), 1172-1181, 2018
Reconstruction of apo A2A receptor activation pathways reveal ligand-competent intermediates and state-dependent cholesterol hotspots
S Lovera, A Cuzzolin, S Kelm, G De Fabritiis, ZA Sands
Scientific reports 9 (1), 1-10, 2019
Can we still trust docking results? An extension of the applicability of DockBench on PDBbind database
G Bolcato, A Cuzzolin, M Bissaro, S Moro, M Sturlese
International journal of molecular sciences 20 (14), 3558, 2019
New Trends in Inspecting GPCR‐ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova
A Ciancetta, A Cuzzolin, G Deganutti, M Sturlese, V Salmaso, A Cristiani, ...
Molecular informatics 35 (8-9), 440-448, 2016
Synthesis and preliminary structure-activity relationship study of 2-aryl-2H-pyrazolo[4,3-c]quinolin-3-ones as potential checkpoint kinase 1 (Chk1) inhibitors
I Malvacio, A Cuzzolin, M Sturlese, DMA Vera, EL Moyano, S Moro
Journal of enzyme inhibition and medicinal chemistry 33 (1), 171-183, 2018
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