Publications by authors named "Alberto Cuzzolin"

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JAK3 Inhibitors: Covalent and Noncovalent Interactions of a Cyanamide Group Investigated by Multiscale Free-Energy Simulations.
Laura Scalvini, Daniele Pala, Alberto Cuzzolin, Francesca Galvani, Alessio Lodola

J Chem Inf Model· February 2025

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Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations.
Francesca Galvani, Daniele Pala, Alberto Cuzzolin, Laura Scalvini, Alessio Lodola

J Chem Inf Model· May 2023

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Computationally driven discovery of SARS-CoV-2 M inhibitors: from design to experimental validation.
Léa El Khoury, Zhifeng Jing, Alberto Cuzzolin, Alessandro Deplano, Daniele Loco

Chem Sci· March 2022

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SkeleDock: A Web Application for Scaffold Docking in PlayMolecule.
Alejandro Varela-Rial, Maciej Majewski, Alberto Cuzzolin, Gerard Martínez-Rosell, Gianni De Fabritiis

J Chem Inf Model· June 2020

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A Deep-Learning Approach toward Rational Molecular Docking Protocol Selection.
José Jiménez-Luna, Alberto Cuzzolin, Giovanni Bolcato, Mattia Sturlese, Stefano Moro

Molecules· May 2020

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Reconstruction of apo A2A receptor activation pathways reveal ligand-competent intermediates and state-dependent cholesterol hotspots.
Silvia Lovera, Alberto Cuzzolin, Sebastian Kelm, Gianni De Fabritiis, Zara A Sands

Sci Rep· October 2019

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Can We Still Trust Docking Results? An Extension of the Applicability of DockBench on PDBbind Database.
Giovanni Bolcato, Alberto Cuzzolin, Maicol Bissaro, Stefano Moro, Mattia Sturlese

Int J Mol Sci· July 2019

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PathwayMap: Molecular Pathway Association with Self-Normalizing Neural Networks.
José Jiménez, Davide Sabbadin, Alberto Cuzzolin, Gerard Martínez-Rosell, Jacob Gora

J Chem Inf Model· March 2019

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AquaMMapS: An Alternative Tool to Monitor the Role of Water Molecules During Protein-Ligand Association.
Alberto Cuzzolin, Giuseppe Deganutti, Veronica Salmaso, Mattia Sturlese, Stefano Moro

ChemMedChem· March 2018

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Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2.
Veronica Salmaso, Mattia Sturlese, Alberto Cuzzolin, Stefano Moro

J Comput Aided Mol Des· January 2018

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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.
Ivana Malvacio, Alberto Cuzzolin, Mattia Sturlese, D Mariano A Vera, E Laura Moyano

J Enzyme Inhib Med Chem· December 2017

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Exploring Protein-Peptide Recognition Pathways Using a Supervised Molecular Dynamics Approach.
Veronica Salmaso, Mattia Sturlese, Alberto Cuzzolin, Stefano Moro

Structure· April 2017

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New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova.
Antonella Ciancetta, Alberto Cuzzolin, Giuseppe Deganutti, Mattia Sturlese, Veronica Salmaso

Mol Inform· September 2016

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DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015.
Veronica Salmaso, Mattia Sturlese, Alberto Cuzzolin, Stefano Moro

J Comput Aided Mol Des· September 2016

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ALK kinase domain mutations in primary anaplastic large cell lymphoma: consequences on NPM-ALK activity and sensitivity to tyrosine kinase inhibitors.
Federica Lovisa, Giorgio Cozza, Andrea Cristiani, Alberto Cuzzolin, Alessandro Albiero

PLoS One· April 2016

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Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations.
Alberto Cuzzolin, Mattia Sturlese, Giuseppe Deganutti, Veronica Salmaso, Davide Sabbadin

J Chem Inf Model· April 2016

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Understanding allosteric interactions in G protein-coupled receptors using Supervised Molecular Dynamics: A prototype study analysing the human A3 adenosine receptor positive allosteric modulator LUF6000.
Giuseppe Deganutti, Alberto Cuzzolin, Antonella Ciancetta, Stefano Moro

Bioorg Med Chem· July 2015

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DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations.
Alberto Cuzzolin, Mattia Sturlese, Ivana Malvacio, Antonella Ciancetta, Stefano Moro

Molecules· May 2015

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Implementing the "Best Template Searching" tool into Adenosiland platform.
Matteo Floris, Davide Sabbadin, Antonella Ciancetta, Ricardo Medda, Alberto Cuzzolin

In Silico Pharmacol· December 2014

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Alternative quality assessment strategy to compare performances of GPCR-ligand docking protocols: the human adenosine A(2A) receptor as a case study.
Antonella Ciancetta, Alberto Cuzzolin, Stefano Moro

J Chem Inf Model· August 2014

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