As chemists track an expanding number of potential liabilities, discerning SAR patterns becomes progressively more difficult. Here we present a novel suite of flexible methods and tools for predicting and visualizing potential liabilities. The models are flexible, chemically interpretable, and use data fusion methods to combine multiple approaches. We also describe incorporation of these tools into the LiveDesign platform, which enables chemists to easily access and apply the underlying models. By rapidly visualizing SAR trends for current leads and predicting liabilities for proposed idea compounds, chemists and modelers can more easily collaborate to advance compound design.

Advancing compound design with structure-liability models

251st National Meeting (2016)

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