Identification of hot spots within druggable binding regions by computational solvent mapping of proteins.

@article{Landon2007IdentificationOH,
  title={Identification of hot spots within druggable binding regions by computational solvent mapping of proteins.},
  author={Melissa R. Landon and David R. Lancia and Jessamin Yu and Spencer C Thiel and Sandor Vajda},
  journal={Journal of medicinal chemistry},
  year={2007},
  volume={50 6},
  pages={1231-40}
}
Here we apply the computational solvent mapping (CS-Map) algorithm toward the in silico identification of hot spots, that is, regions of protein binding sites that are major contributors to the binding energy and, hence, are prime targets in drug design. The CS-Map algorithm, developed for binding site characterization, moves small organic functional groups around the protein surface and determines their most energetically favorable binding positions. The utility of CS-Map algorithm toward the… CONTINUE READING

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