ACD/Structure Design Suite

Building on our industry standard predictions of physicochemical properties (logP, pK_a, logD, and solubility), ACD/Structure Design Suite uses property foresight to suggest substituents to help focus synthetic efforts on analogs with specific physicochemical endpoints.

Physical properties play a key role in determining characteristics of pharmaceuticals such as permeability and solubility; environmental endpoints of agrochemicals and waste chemicals from industrial processes; and in the design and development of novel chemicals.

Structure Design Suite has been specially designed to offer a structured workflow aimed at optimizing properties according to the chemist's synthetic goals. Such goals might include any characteristic of the final synthetic product that relates to the molecular physical properties of the compounds, such as better solubility for pharmaceutical compounds, targeted action in pest species and decreased environmental distribution for agrochemicals, lower absorption for artificial flavors, and much more. Read more about how the application works.

Key capabilities of the software include:

• Property optimization of compounds through structural modification
• Physicochemical property prediction of all generated analogs for structure activity relationship (SAR) optimization
• Powerful graphing tools to allow you to filter results and focus on well-balanced analogs
• Customizable viewer that offers a quick snapshot of molecular property profiles (including Rule-of-5 violations) one compound at a time
• Ability to extend prediction accuracy to novel/proprietary domains through algorithm training with your own property measurement data

For more resources and detailed information about the software, review the links on the left-hand navigation pane.

To discuss your trial evaluation of this software, please contact sds@acdlabs.com.