Fragment-based in silico screening of bromodomain ligands.

@article{Spiliotopoulos2016FragmentbasedIS,
  title={Fragment-based in silico screening of bromodomain ligands.},
  author={Dimitrios Spiliotopoulos and Amedeo Caflisch},
  journal={Drug discovery today. Technologies},
  year={2016},
  volume={19},
  pages={
          81-90
        }
}
We review the results of fragment-based high-throughput docking to the N-terminal bromodomain of BRD4 and the CREBBP bromodomain. In both docking campaigns the ALTA (anchor-based library tailoring) procedure was used to reduce the size of the initial library by selecting for flexible docking only the molecules that contain a fragment with favorable predicted binding energy. Ranking by a force field-based energy with solvation has resulted in small-molecule hits with low-micromolar affinity and… CONTINUE READING
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