Building Admiral, an Automated Molecular Dynamics and Analysis Platform

Area of Science:

• Computational chemistry
• Medicinal chemistry
• Drug discovery

Background:

• Automating computational simulations is crucial for accelerating drug discovery.
• Medicinal chemistry teams require integrated analysis of molecular docking and dynamics data.
• Efficiently synthesizing and evaluating novel compounds necessitates streamlined data presentation.

Purpose of the Study:

• To introduce Admiral, a platform for automating molecular docking and molecular dynamics simulations.
• To enhance the decision-making process for compound synthesis by providing comprehensive analysis.
• To deliver integrated data including simulation results, ADME properties, and SAR information.

Main Methods:

• Development and deployment of the Admiral platform.
• Automation of molecular docking and molecular dynamics (MD) simulations.
• Generation of automated reports including simulation analyses, predicted properties, SAR data, and visualizations.

Main Results:

• Admiral successfully automates the simulation and analysis workflow.
• Automated reports containing diverse data points are generated and emailed to designers.
• The platform has been adopted and heavily utilized within Eli Lilly and Co.'s discovery projects.

Conclusions:

• Admiral streamlines the computational analysis of compound designs.
• The platform facilitates faster and more informed decisions regarding compound synthesis.
• Admiral's adoption by multiple discovery projects highlights its utility in medicinal chemistry.