Image Annotation and Database Mining to Create a Novel Screen for the Chemotype-Dependent Crystallization of HCV NS3 Protease Published As Part of the Crystal Growth & Design Virtual Special Issue on the 13th International Conference on the Crystallization of Biological Macromolecules (ICCBM13)

An e !ective process for screening, imaging, and optimizing crystallization trials using a combination of external and internal hardware and software has been deployed. The combination of this infrastructure with a vast annotated crystal- lization database enables the creation of custom crystalliza- tion screening strategies. Because of the strong chemotype- dependent crystallization observed with HCV NS3 protease (HCVPr),thisstrategywasappliedtoachemotyperesistanttoallpriorcrystallizatione !orts.Thecrystallizationdatabasewasmined for ingredients used to generate earlier HCVPr/inhibitor co-crystals. A random screen was created from the most proli c ingredients. Apreviously untested combinationofproven ingredientswas identi edthatled toasuccessful crystallizationcondition for the resistant chemotype.