Binding-Site Compatible Fragment Growing Applied to the Design of β-Adrenergic Receptor Ligands.

Fragment-based drug discovery is intimately linked to fragment extension approaches that can be accelerated using software for de novo design. Although computers allow for the facile generation of millions of suggestions, synthetic feasibility is however often neglected. In this study we computationally extended, chemically synthesized, and experimentally assayed new ligands for the β-adrenergic receptor (βAR) by growing fragment-sized ligands.