Self-Guided SAR Analysis

Signals Lead Discovery enables scientists to find data of interest quickly and easily and drop that data directly into SAR analysis. For example with a few clicks the user can find their project, navigate through the assay hierarchy, select a key assay of interest and be immediately shown how much data is available. They can refine the set of structures of interest by performing a substructure search. The substructure search results are merged with a selected project. In addition, any SI criteria can be used to refine the list including any result in an assay or only compounds that meet some cutoff or threshold of activity. The scientists can manage a large assay tree by typing ahead to dynamically filter down to only the key assays of interest or if they don't have any prior knowledge of the assay tree they can check off the top level of the assay tree. Signals Lead Discovery can show all the results for all the compounds that they have selected the assay selection and result counts are dynamically updated as the criteria change giving the scientist continuous real-time feedback about the intersection of their compounds of interest and the assays they have selected. Once they are satisfied with their selections the scientist can download that data directly into a fit for purpose or analysis template that enables point and clicks. Table configuration and all the behaviors one would expect of the rich Spotfire data analysis environment. With a few clicks the scientists can visualize correlations amongst the data revealing which compounds are the most interesting. They can go directly into compound series analysis identifying compound series based on any core and have that core represented directly within the highlighting of the structure. Applying a label to that core enables compound series evaluation in any of the analyses throughout the Spotfire template. This way scientists are able to quickly discover data of interest and immediately confirm that they have a meaningful intersection of the compounds of interest with the assay results they require and seamlessly deposit data directly into SAR analysis.