Illuminator: increasing synergies between medicinal and computational chemists

Area of Science:

• Computational chemistry
• Drug discovery
• cheminformatics

Background:

• Computational models like docking and 3D shape similarity are crucial for drug design.
• Accessibility to these complex tools often requires specialized expertise, limiting their broader application.
• There is a need for user-friendly interfaces to facilitate molecule design and submission for computational chemistry programs.

Purpose of the Study:

• To introduce Illuminator, a web-based front end designed for non-expert users.
• To enable the design and submission of molecules to computational chemistry models, including docking and 3D shape similarity calculations.
• To accelerate the drug discovery and lead optimization process.

Main Methods:

• Illuminator provides a simple user interface for submitting computational jobs starting from 2D structures.
• It integrates pre-optimized computational models developed by expert computational chemists for specific molecular targets.
• The system facilitates the prioritization of molecular substituent design.

Main Results:

• Illuminator has been used to prioritize molecular substituent design in the Anadys HCV Polymerase (NS5B) project.
• Over 7500 jobs were submitted through Illuminator in 1.5 years.
• The tool has accelerated lead optimization for project teams at Anadys.

Conclusions:

• Illuminator successfully enables non-experts to utilize advanced computational drug discovery tools.
• The platform accelerates the optimization of novel drug leads and improves project team communication.
• Illuminator has increased the demand for computational drug discovery resources.