Structure Designer by Advanced Chemistry Development, Inc., (ACD/Labs)

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Structure Designer

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Structure Designer - Software for the optimization of chemical structures with regard to physicochemical property endpoints. Structure Design Suite (SDS) is a tool to help chemists optimize their compounds for physcicochemical properties and ADME characteristics.

The software suggests alternative substituents (at a site/sites on the molecule) to drive the property of choice in the desired direction. Automatic enumeration of results provides a list of alternative structures for you to consider. You can also calculate the full property profile for enumerated structures, and analyze results to make more informed decisions about future synthetic endeavors. Analyze results using a variety of graphing and plotting tools to select structures with the most balanced property profile. Furthermore, build your own subsittuent library to accomodate proprietary cheimcal space and train the predcition models with in-house data to accommodate novel chemistry.