MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions

Area of Science:

• Computational chemistry
• Drug discovery
• Bioinformatics

Background:

• Collaborative computing is crucial for global research efforts, especially during the pandemic.
• The E4C consortium's MEDIATE initiative leverages virtual screening and AI for robust predictions.
• MEDIATE facilitates scientific collaboration while minimizing physical interaction.

Purpose of the Study:

• To describe the MEDIATE initiative for collaborative virtual screening.
• To share compound libraries and protein structures for standardized screening.
• To report preliminary analyses demonstrating MEDIATE's potential in identifying active compounds.

Main Methods:

• Structure-based virtual screening adapted for collaborative projects.
• Standardized virtual screening using shared compound libraries and protein structures.
• AI-based consensus approaches to enhance prediction robustness.

Main Results:

• Preliminary analyses show encouraging results for the MEDIATE initiative.
• The platform demonstrates capacity to identify active compounds through collaborative efforts.
• MEDIATE provides method-independent predictions by combining multiple simulations.

Conclusions:

• The MEDIATE initiative is a viable prototype for collaborative virtual screening campaigns.
• The platform can be adapted for various therapeutic fields beyond SARS-CoV-2.
• Sharing biological results with the scientific community is a key component of the initiative.