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Towards A Better Understanding Of On And Off Target Effects Of The Lymphocyte-Specific Kinase Lck For The Development Of Novel And Safer Pharmaceuticals, Xiaofei Zhang, Amir Kucharski, Wibe A. De Jong, Sally R. Ellingson

Markey Cancer Center Faculty Publications

In this work we have developed a multi-tiered computational platform to study protein-drug interactions. At the beginning of the workflow more efficient and less accurate methods are used to enable large libraries of proteins in many conformations and massive chemical libraries to be screened. At each subsequent step in the workflow a subset of input data is investigated with increased accuracy and more computationally expensive methods. We demonstrate the developed workflow with the investigation of the lymphocyte-specific kinase LCK, which is implicated as a drug target in many cancers and also known to have toxic effects when unintentionally targeted. Several …