FTFlex: accounting for binding site flexibility to improve fragment-based identification of druggable hot spots

@article{Grove2013FTFlexAF,
  title={FTFlex: accounting for binding site flexibility to improve fragment-based identification of druggable hot spots},
  author={Laurie E. Grove and David R. Hall and Dmitri Beglov and Sandor Vajda and Dima Kozakov},
  journal={Bioinformatics},
  year={2013},
  volume={29 9},
  pages={1218-9}
}
UNLABELLED Computational solvent mapping finds binding hot spots, determines their druggability and provides information for drug design. While mapping of a ligand-bound structure yields more accurate results, usually the apo structure serves as the starting point in design. The FTFlex algorithm, implemented as a server, can modify an apo structure to yield mapping results that are similar to those of the respective bound structure. Thus, FTFlex is an extension of our FTMap server, which only… CONTINUE READING
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