Hot Spot Analysis for Driving the Development of Hits into Leads in Fragment-Based Drug Discovery

@article{Hall2012HotSA,
  title={Hot Spot Analysis for Driving the Development of Hits into Leads in Fragment-Based Drug Discovery},
  author={David R. Hall and Chi-Ho Ngan and Brandon S. Zerbe and Dima Kozakov and Sandor Vajda},
  journal={Journal of chemical information and modeling},
  year={2012},
  volume={52 1},
  pages={199-209}
}
Fragment-based drug design (FBDD) starts with finding fragment-sized compounds that are highly ligand efficient and can serve as a core moiety for developing high-affinity leads. Although the core-bound structure of a protein facilitates the construction of leads, effective design is far from straightforward. We show that protein mapping, a computational method developed to find binding hot spots and implemented as the FTMap server, provides information that complements the fragment screening… CONTINUE READING

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