Rapid Technique for New Scaffold Generation

Scaffold hopping remains a central task in medicinal chemistry for generating and protecting intellectual property. We present Spark, an application for rapidly generating reasonable yet novel scaffold replacements.

Our technique uses the molecular interaction fields of the parent molecule and assesses replacements in the context in which they will be synthesized. This enables the differing steric and electronic effects of potential new scaffolds to be used. An added bonus of our method is that replacements for terminal substituents can be considered alongside more central moieties enabling its use in growing fragments and lead optimization as well as lead generation.

View the poster, presented at EFMC-ISMC 2012, here…