Towards High Throughput 3 D Virtual Screening Using Spherical Harmonic Molecular Shape Representations

@inproceedings{Mavridis2007TowardsHT,
  title={Towards High Throughput 3 D Virtual Screening Using Spherical Harmonic Molecular Shape Representations},
  author={Lazaros Mavridis and Brian D. Hudson and David W. Ritchie},
  year={2007}
}
We are investigating the use of spherical harmonic (SH) expansions as an efficient way to represent an d compare small ligand molecules for high throughput virtual screen ing (HTVS). It has been shown previously that SH ex pansions are well suited to calculating rotational correlations to superpose similar molecular surfaces 1 and dock complementary protein shapes 2. It has also been shown that SHs provide a compact w y to encode quantum-mechanically calculated properties such as e.g… CONTINUE READING