Rocco Buccheri

Catania, 95125, Italy

Last Updated: 09/26/2026

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Found 9 publications

Beyond the Score: Fixed-Budget Benchmarking of Virtual Screening Integration Strategies for Decision-Centric Drug Discovery.

Beyond the Score: Fixed-Budget Benchmarking of Virtual Screening Integration Strategies for Decision-Centric Drug Discovery.

Journal: International journal of molecular sciences

Published: July 28, 2026

A Reproducible Hierarchical Virtual Screening Framework Integrating Scaffold-Aware Machine Learning, Ensemble Docking, and Molecular Dynamics: Application to IDO1.

A Reproducible Hierarchical Virtual Screening Framework Integrating Scaffold-Aware Machine Learning, Ensemble Docking, and Molecular Dynamics: Application to IDO1.

Journal: Journal of chemical information and modeling

Published: May 29, 2026

An integrated in silico and SPR-based workflow identifies FDA-approved drugs as previously unrecognized SIRT3 binders.

An integrated in silico and SPR-based workflow identifies FDA-approved drugs as previously unrecognized SIRT3 binders.

Journal: Bioorganic chemistry

Published: May 23, 2026

Structure-Guided Repurposing of Approved Drugs Identifies Aprepitant and Mavorixafor as Putative δ-Opioid Receptor Agonist Candidates.

Structure-Guided Repurposing of Approved Drugs Identifies Aprepitant and Mavorixafor as Putative δ-Opioid Receptor Agonist Candidates.

Journal: International journal of molecular sciences

Published: April 03, 2026

In Silico Drug Repositioning Identifies SYK Kinase Inhibitors as Potential Neuroprotective Agents for Ataxia-Telangiectasia.

In Silico Drug Repositioning Identifies SYK Kinase Inhibitors as Potential Neuroprotective Agents for Ataxia-Telangiectasia.

Journal: Chemical biology & drug design

Published: February 10, 2026

Synthesis and Biological Profile of Omaveloxolone: The Cornerstone for Friedreich Ataxia Treatment.

Synthesis and Biological Profile of Omaveloxolone: The Cornerstone for Friedreich Ataxia Treatment.

Journal: International journal of molecular sciences

Published: September 05, 2025

High-Throughput, High-Quality: Benchmarking GNINA and AutoDock Vina for Precision Virtual Screening Workflow.

High-Throughput, High-Quality: Benchmarking GNINA and AutoDock Vina for Precision Virtual Screening Workflow.

Journal: Molecules (Basel, Switzerland)

Published: July 16, 2025

Targeting histone deacetylase 1: Inhibition and activation as promising therapeutic strategies for diverse disorders.

Targeting histone deacetylase 1: Inhibition and activation as promising therapeutic strategies for diverse disorders.

Journal: European journal of medicinal chemistry

Published: May 31, 2025

Enhancing HDAC Inhibitor Screening: Addressing Zinc Parameterization and Ligand Protonation in Docking Studies.

Enhancing HDAC Inhibitor Screening: Addressing Zinc Parameterization and Ligand Protonation in Docking Studies.

Journal: International journal of molecular sciences

Published: December 19, 2024

Showing 1-9 of 9

Last Updated: 09/26/2026