Developed for synthetic chemists the solution is composed of several components. The structure optimization component—ACD/Structure Design Engine—offers the capability to select a site(s) for modification of a molecular scaffold, and uses the chemist’s knowledge of project objectives to define the desired property profile.
Optimize structures for:
Physicochemical properties—lipophilicity (logP), ionization (pKa), number of hydrogen bond donors/acceptors, molecular weight, aqueous solubility).
ADME parameters—central nervous system penetration and absorption, plasma protein binding, and P-gp substrate specificity.
Drug safety-related properties - CYP3A4 and hERG inhibition.
The software automatically generates structural analogs. These can be reviewed, analyzed, and filtered using various tools in a spreadsheet interface to reduce hundreds of analogs to a manageable number for synthesis. This interface also offers the capability to calculate properties for all analogs to aid analysis. Choose either ACD/Percepta Profilers or ACD/Percepta Predictors depending on the level of detail required.