Physicochemical property based scoring scheme for design of an aminerg GPCR targeted fragment library Fragment GPCR Score

presentation · 4 years ago
by Ádám Andor Kelemen (Hungarian Academy of Sciences)
Instant JChem KNIME JChem for Office

Our proposed goal was the design of a physicochemical property-based scoring method for fragment-based drug discovery. The method was developed for sorting commercially available and virtual libraries, suitable for compilation of an aminerg-GPCR targeted fragment library. In our study we examined the physichochemical characteristics of GPCR-promiscous fragments, and concluded the essential parameters into - so called - Desirability Functions. The validation of the score was carried out using the fragment-screening data of an existing fragment-GPCR library. Subsequent goal is an design and establishment of an aminerg-GPCR targeted fragment-library, using the Fragment-GPCR-Score, followed by in-vitro fragment-screening campaign on several GPCR-targets.

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