The ability to effectively manage the structure activity relationships (SAR) generated in a medicinal chemistry program is of paramount importance to drug discovery. This is not a trivial task as the number of synthesized molecules can grow very rapidly. Additionally, a substantial number of molecules can be routinely tested in multiple biological and physico-chemical assays, leading to the generation of hundreds to thousands of data points for each chemical series. Therefore, distilling the information to a manageable discrete set for guiding ligand design is a serious challenge. <br/>Here we describe a new web-based application which is a single framework dedicated to the analysis of SAR data and the design of novel chemical targets. The application can be used to quickly address typical medicinal chemistry workflows aimed at interrogating the SAR data through the use of filters, plots and a versatile structure visualizer. Additionally, the application can be used to smoothly navigate complex SAR data using matched molecular pairs to quickly identify the key SAR trends and investigate if SAR can be transferred between the different templates present in the dataset.

MOEsaic: Making SAR analysis easier through the use of matched molecular pairs and R-group profiling

253rd National Meeting (2017)

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