Workflow-based identification of bioisosteric replacements for molecular scaffolds
نویسندگان
چکیده
Scaffolds are defined as the core structure of a molecule connecting different substituents or functional groups. Defining bioisosteric alternative scaffolds for lead structures is an important task in drug design to improve e.g. the activity, bioavailability or selectivity of the structures concerned [1]. In this context, bioisosteric replacement means changing the scaffold structure while retaining important biological properties of the molecule, e.g. binding affinity or solubility.
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