Despite an abundance of cheminformatics software to analyze and visualize data, there is still a need for an integrated platform/tool that improves a project team’s ability to rapidly organize project-specific, compound activity and ADMET data points by chemical series, thereby providing insights that enable molecule design and monitor compound progression for hit or lead optimization.<br/><br/>Our objective was to reduce complex, multi-dimensional data into easily comprehensible color maps, thereby facilitating communication between project team members to make critical decisions. At the outset, we created an integrated and automated pipeline that directly retrieves project-specific compound and screening data from internal databases. The project-specific visualizations feature 1) easy characterization of series and structure-activity relationships (SAR) with an intuitive activity-based coloring scheme 2) display discrepancies among different bioassays 3) highlight liabilities across series and identification of lead optimization opportunities by the power of visual mining 4) dynamic refreshing with the latest data.<br/><br/>We will discuss the reusable integrated analysis pipelines and visualization templates that were created using state-of-the-art scientific software and its application to a specific project.

Automated data analysis templates for SAR development and ADME optimization

256th National Meeting (2018)

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