We recommend two publications from Sprint Bioscience team members, based on findings they received at AstraZeneca just before joining Sprint Bioscience.
In Fragment-based Lead Generation, there is a rule of thumb to “Optimize your fragments prior to growing”.
These papers show efficient methods of how the core motifs (which can be seen as fragments) can be optimized after being grown into full-sized lead molecules.
Potency Prediction of β-Secretase (BACE-1) Inhibitors using Density Functional Methods
Creation of Novel Cores for β-Secretase (BACE-1) Inhibitors: A Multiparameter Lead Generation Strategy