ACD/Structure Design Suite helps chemists optimize compounds by suggesting structural modifications that are expected to adjust physicochemical properties in the desired direction.
The substituent database is comprised of ~29,500 fragments with associated information that allows the software to decide which substituents will best fit the query. This information includes pKa value, Hansch (π) constant, Hammet Sigma electronic substituent constants (σ), molar volume, and molar refractivity.
Calculated physicochemical descriptors (microconstants) are used in the background, in conjunction with the property profile of the lead compound, to select substituents that meet the criteria of the desired optimization. Analog structures are automatically enumerated and full molecular property profiles are calculated and summarized to aid compound selection. The structures and properties can be reviewed and analyzed in the graphical interface, or exported as an SDfile or directly into Microsoft Excel for further analysis.
Evaluation of suggested analogs - since the software includes the full set of ACD/Labs PhysChem modules, chemists can evaluate the suggested analogs across the comprehensive physicochemical property profile to select the most viable and well-balanced analogs for further investigation.
Incorporate your own models and measurements - expert users can apply their own models and algorithms to calculate topological descriptors, physicochemical properties, or other parameters using scripting tools. These models can then be incorporated into the optimization process.
Users can also employ our training tools to extend the accuracy of prediction of logP, logD, pKa, and solubility to their proprietary chemistry, using their own experimental data.
It is also possible for users to create their own database of substituents for use with the application, so they can concentrate on chemistry of particular interest to them.
