Computational approaches in designing a kinase targeted fragment set for biochemical and biophysical screening are outlined, along with progress towards their implementation. Potential fragments can be generated from scientists' proposals, in-house knowledge bases, analysis of kinase X-ray structures and fragmentation of small molecule databases. The candidate fragments can then be evaluated for their predicted properties, 2D and 3D diversity, their predicted binding to representative kinases and their selectivity potential using our in-house tools Autoshim and profile QSAR. Finally, a multiobjective design approach can balance the design criteria in the actual fragment set.

Designing fragment libraries for kinases

239th National Meeting (2010)

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