Protein-ligand recognition using spherical harmonic molecular surfaces: towards a fast and efficient filter for large virtual throughput screening.

@article{Cai2002ProteinligandRU,
  title={Protein-ligand recognition using spherical harmonic molecular surfaces: towards a fast and efficient filter for large virtual throughput screening.},
  author={Wensheng Cai and Xueguang Shao and Bernard Maigret},
  journal={Journal of molecular graphics & modelling},
  year={2002},
  volume={20 4},
  pages={313-28}
}
Molecular surfaces are important because surface-shape complementarity is often a necessary condition in protein-ligand interactions and docking studies. We have previously described a fast and efficient method to obtain triangulated surface-meshes by topologically mapping ellipsoids on molecular surfaces. In this paper, we present an extension of our work to spherical harmonic surfaces in order to approximate molecular surfaces of both ligands and receptor-cavities and to easily check the… CONTINUE READING

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