Reducing the Synthetic Burdens of Lead Structure Optimization: A Novel Software-Aided Approach
At the later stages of drug optimization it is beneficial to augment the select ADME properties of leads by making small structural changes that do not introduce any negative effects on the activity or toxicity profiles. By combining physicochemical property predictors and a critically evaluated database of biologically-acceptable substituents, the synthetic chemist can evaluate and reduce the number of derivative compounds that need to be synthesized to achieve optimal drug-like properties.
