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FACT – Fragment Activity Comparison Tool

By Brian L. Claus, Michael J. Hageman, Olafur S. Gudmundsson, Paul A. Elzinga and Gerry G. Everlof


Abstract — Lead optimization in drug discovery is the process of taking an initial molecule and optimizing a suite of parameters to arrive at a final drug molecule. This is commonly achieved by making changes to a molecule and tracking the effect on activity. FACT, the fragment activity comparison tool, is a computational tool to help medicinal chemists and molecular modelers navigate mountains of data to facilitate this optimization. The exhaustive calculation to implement FACT is tenable by taking advantage of grid computing. I

Year: 2009
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