Andrea R. Beccari

Dompé (Italy) — Italy

Computer Science · Physical Sciences

28h-index3.0kcitations155works4.62yr avg
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Research Topics

Computational Drug Discovery Methods(65), SARS-CoV-2 and COVID-19 Research(24), Protein Structure and Dynamics(22), COVID-19 Clinical Research Studies(11), Machine Learning in Materials Science(11)

Publications155 total

Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection
2026Open Access
ProfhEX: Empowering Early Drug Discovery with Machine Learning-Based Target Profiling and Liability Prediction
Journal of Chemical Information and Modeling·2025Open Access
Development of Graph Neural Networks Models for Simultaneous Prediction of Metabolic Pathways and Reactive Sites
Zenodo (CERN European Organization for Nuclear Research)·2025Open Access
Development of Graph Neural Networks Models for Simultaneous Prediction of Metabolic Pathways and Reactive Sites
Zenodo (CERN European Organization for Nuclear Research)·2025Open Access
Condensation of Force Field Parameters from Machine Learning Predicted Distributions for High-Throughput Virtual Screening Applications
Journal of Chemical Information and Modeling·2025Open Access
SARS-CoV-2 Entry Can Be Mimicked in C. elegans Expressing Human ACE2: A New Tool for Pharmacological Studies
Viruses·2025Open Access
Prediction of UGT-mediated phase II metabolism via ligand- and structure-based predictive models
Journal of Cheminformatics·2025Open Access
GENEOnet: a breakthrough in protein binding pocket detection using group equivariant non-expansive operators
Scientific Reports·2025Open Access
Dual-Site Inhibition of SARS-CoV-2 RNA-Dependent RNA Polymerase by Small Molecules Able to Block Viral Replication Identified through a Computer-Aided Drug Discovery Approach
ACS Infectious Diseases·2025· 1 citedOpen Access
SARS-CoV-2 Entry Can Be Mimicked in <em>C. elegans</em> Expressing Human ACE2: A New Tool for Pharmacological Studies
Preprints.org·2025Open Access
Molecular docking via weighted subgraph isomorphism on quantum annealers
Quantum Science and Technology·2025· 1 citedOpen Access
Transformation of a Potent C9-Substituted Phenylmorphan into MOR Partial Agonists with Improvement of Metabolic Stability: An In Vitro, In Vivo, and In Silico Study
ACS Chemical Neuroscience·2025
Computational drug repurposing: approaches, evaluation of in silico resources and case studies
Nature Reviews Drug Discovery·2025· 49 cited
GENEOnet: statistical analysis supporting explainability and trustworthiness
Statistics·2025· 4 citedOpen Access
Integrating Surface Plasmon Resonance and Docking Analysis for Mechanistic Insights of Tryptase Inhibitors
Molecules·2025Open Access
Novel method for prioritizing protein binding sites using pocket analysis and MD simulations
Heliyon·2025Open Access
The efficiency of high-throughput screening (HTS) and in-silico data analysis during medical emergencies: Identification of effective antiviral 3CLpro inhibitors
Antiviral Research·2025· 2 citedOpen Access
Exploring the future of biopharmaceutical drug discovery: can advanced AI platforms overcome current challenges?
Discover Artificial Intelligence·2024· 12 citedOpen Access
Single particle reconstruction of human apo TRPM8 channel in a closed state
EMPIAR dataset·2024Open Access
Approaching Pharmacological Space: Events and Components
Methods in molecular biology·2024· 1 cited
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Frequent Co-authors

Carmine Talarico(16), Candida Manelfi(15), Marcello Allegretti(11), Giulio Vistoli(9), Daniela Iaconis(8), Alessandro Pedretti(8), Philip Gribbon(7), Andrea Zaliani(7), Maria Kuzikov(6), Matteo Lo Monte(6), Vincenzo Summa(5), Cinzia Bizzarri(5), Riccardo Bertini(5), Filippo Lunghini(5), Davide Gadioli(5), Gianluca Palermo(5), Bernhard Ellinger(4), Markus Wolf(4), Rolando Cannalire(4), Carmen Cerchia(4)