SAR analysis can be huge challenge in a medicinal chemistry program. Often multiple chemical series are pursued in parallel. The number of assays involved in a screening cascade (selectivity, physico-chemical and ADME assays) can lead to the generation of hundreds to thousands of data points for each chemical series. The difficulty in managing the data means the analysis of historical results is seldom done or left to expert users. Other typical workflows are shown below. Review what has been made / not made Explore effects of structural change at a certain position Investigate if a trend is general or scaffold dependent Rationalise trends based on calculated or measured properties Determine if different series share the same SAR Is the SAR additive and/or transferable These workflows are very difficult to perform with the existing analysis tools available.

MOEsaic: Application of matched molecular pairs to interactive SAR exploration

255th National Meeting (2018)

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