Compound optimization tools: Designed by scientists for scientists
During the compound optimization stage of a discovery cycle, bench scientists are not only interested in figuring out the key structural features responsible for activity and selectivity, but also what structural changes need be made to improve these characteristics. In order to address these issues, a variety of search and analysis methodologies, along with visualization tools for structural and numerical data, are routinely deployed on the desktop. Unless these tools are easy-to-use, readily accessible and address relevant questions, bench scientists are seldom interested in using them. In collaboration with an external customer, LION has developed LeadNavigator, a spreadsheet tool that provides easy-to-use search, analysis and visualization capabilities. Interactive visualization and analysis capabilities include: chemistry-centric spreadsheet, 2D/3D scatter plots, profile and multi series plots, 2D/3D histograms, similarity searching, clustering, R-group deconvolution, molecular descriptors calculation, and others. LION will present an example of using these tools to address various questions raised during the lead compound optimization process
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