ИСТИНА

During lead-optimization there is often a need to maximize the use of a certain synthetic framework or the privileged fragment. In the early stages the focus tend to be moved from the use of that fragment to optimization of substituent groups, which form efficient interaction with pockets of a binding site. This direction of optimization of a structure, despite initially fast first results, often leads to deadlock. In this work we offer an approach which rationally guides on the use of fragments by estimating their utility metrics. The estimate of utility is produced by extracting a share of a fragment from the energy of interaction.