Andrea Rizzi

Chiesi (Italy) — Italy

Medicine · Health Sciences

24h-index2.4kcitations94works2.12yr avg
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Research Topics

Asthma and respiratory diseases(21), Protein Structure and Dynamics(20), Computational Drug Discovery Methods(15), Chronic Obstructive Pulmonary Disease (COPD) Research(14), Machine Learning in Materials Science(11)

Publications94 total

A Journey through Scaffolds: Indolines, Pyrrolidines, and Azetidines in the Quest for Inhaled DDR Inhibitors for IPF
Journal of Medicinal Chemistry·2026
Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23
Journal of Chemical Theory and Computation·2025Open Access
Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23
2025· 1 citedOpen Access
Characterization of a novel inhaled DDR kinase-domain inhibitor in human precision-cut lung slices (PCLuS) from IPF patients
2025
Characterization of MLI Thermal Performance Using Optical Fibers as Temperature Sensor
2025
Macrocyclization: Enhancing Drug-like Properties of Discoidin Domain Receptor Kinase Inhibitors
ACS Medicinal Chemistry Letters·2025Open Access
High performance-oriented computer aided drug design approaches in the exascale era
Expert Opinion on Drug Discovery·2025· 1 cited
Advanced simulations with PLUMED: OPES and Machine Learning Collective Variables
arXiv (Cornell University)·2024· 8 citedOpen Access
Effective data-driven collective variables for free energy calculations from metadynamics of paths
PNAS Nexus·2024· 9 citedOpen Access
Free energies at QM accuracy from force fields via multimap targeted estimation
Proceedings of the National Academy of Sciences·2023· 17 citedOpen Access
A unified framework for machine learning collective variables for enhanced sampling simulations: <tt>mlcolvar</tt>
The Journal of Chemical Physics·2023· 67 cited
Multimap targeted free energy estimation
Zenodo (CERN European Organization for Nuclear Research)·2023· 6 citedOpen Access
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
Journal of Chemical Information and Modeling·2023· 51 citedOpen Access
Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by Metadynamics Simulations
Journal of Chemical Information and Modeling·2023· 13 citedOpen Access
Discovery of a Potent, Selective, and Orally Bioavailable Tool Compound for Probing the Role of Lysophosphatidic Acid Type 2 Receptor Antagonists in Fibrotic Disorders
Journal of Medicinal Chemistry·2023· 5 cited
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations
2023· 1 citedOpen Access
Multimap targeted free energy estimation
arXiv (Cornell University)·2023· 3 citedOpen Access
Discovery of Clinical Candidate CHF-6366: A Novel Super-soft Dual Pharmacology Muscarinic Antagonist and β<sub>2</sub> Agonist (MABA) for the Inhaled Treatment of Respiratory Diseases
Journal of Medicinal Chemistry·2022· 9 citedOpen Access
Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective
Frontiers in Molecular Biosciences·2022· 67 citedOpen Access
S. aureus and IgE-mediated diseases: pilot or copilot? A narrative review
Expert Review of Clinical Immunology·2022· 11 cited
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Frequent Co-authors

John D. Chodera(13), David L. Mobley(11), Gino Villetti(9), Maurizio Delcanale(9), Michael K. Gilson(8), Michael R. Shirts(7), Elisabetta Armani(7), Riccardo Patacchini(7), Maurizio Civelli(7), Maria Sandra Magnoni(7), Paola Puccini(6), Gabriele Amari(6), Paola Caruso(5), Renato De Fanti(5), Marco Caminati(5), Gianenrico Senna(5), Caitlin C. Bannan(4), Christopher I. Bayly(4), Victoria T. Lim(4), Ilaria Peretto(4)