ACD/Structure Design Suite

Key Capabilities

ACD/Structure Design Suite enables you to easily:

• Explore property-based structure optimization—simply by inputting your parent structure, defining a site for substitution, and selecting the property change required you can use the software to quickly generate a diverse set of analogs with full property profiles
   
• Enumerate structures with multiple substitutions and/or replacement of a central fragment—by selecting the chosen form of structure generation you can build small libraries (of up to 999 compounds); full property profiles can also be calculated for these compounds
   
• Appraise groups of analogs according to their comprehensive property profile—whether compounds are generated through structural optimization or structure enumeration, the completeness of the property data calculated for each, in conjunction with the available graphing tools, provides an environment to easily assess molecules for the desired property profile and structure activity relationship (SAR) analysis
   
• Critically evaluate provided property data—analyze calculation protocols of logP, logD, solubility, and pK_a, and view individual fragment contributions
   
• Use in-house knowledge to improve results—to accommodate novel chemistry, add experimental data to train the algorithm and improve prediction accuracy
   
• Quickly and interactively assess property profiles of single compounds—the Quick Report viewer offers a customizable report of molecular property data; the effect on the property profile due to a simple change in substitution can be seen at the click of one button for quick analysis