Chevillard, Florent; Rimmer, Helena; Betti, Cecilia; Pardon, Els; Ballet, Steven; van Hilten, Niek; Steyaert, Jan; Diederich, Wibke E.; Kolb, Peter published the artcile< Binding-Site Compatible Fragment Growing Applied to the Design of β2-Adrenergic Receptor Ligands>, Application of C10H7NOS, the main research area is beta2 adrenergic receptor ligand fragment based drug design phenylamine.
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 the authors computationally extended, chem. synthesized, and exptl. assayed new ligands for the β2-adrenergic receptor (β2AR) by growing fragment-sized ligands. To address the synthetic tractability issue, the authors’ in silico work-flow aims at derivatized products based on robust organic reactions. The study started from the predicted binding modes of five fragments. The authors suggested a total of eight diverse extensions that were easily synthesized, and further assays showed that four products had an improved affinity (up to 40-fold) compared to their resp. initial fragment. The described work-flow, which the authors call “”growing via merging”” and for which the key tools are available online, can improve early fragment-based drug discovery projects, making it a useful creative tool for medicinal chemists during structure-activity relationship (SAR) studies.
Journal of Medicinal Chemistry published new progress about Computer application (PINGUI toolbox web interface). 198904-53-9 belongs to class thiazole, and the molecular formula is C10H7NOS, Application of C10H7NOS.
Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica