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The BLUES Report: Towards fragment binding mode occupancies
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Abstract
This is a talk/status report given on our BLUES technique for estimating fragment binding mode occupancies; it was presented at the OpenEye CUP Meeting in Santa Fe, NM, March 8, 2018. This work is in the area of structure-based drug design and we are working on modeling techniques to efficiently estimate populations of metastable ligand binding modes. The presentation is made available in PowerPoint and Keynote formats and includes movies, so the files are large.