Comparison of structurally different allosteric modulators of muscarinic receptors by self-organizing neural networks.

@article{Holzgrabe1996ComparisonOS,
  title={Comparison of structurally different allosteric modulators of muscarinic receptors by self-organizing neural networks.},
  author={Ulrike Holzgrabe and Markus Wagener and J. Gasteiger},
  journal={Journal of molecular graphics},
  year={1996},
  volume={14 4},
  pages={185-93, 217-21}
}
Similarities in the molecular structure and surface properties of the allosteric modulators of muscarinic receptors, alcuronium, gallamine, tubocurarine, and the hexamethonium compound W84, a well-known pharmacological tool, are explored. The analysis of the molecular electrostatic potential (MEP) as well as of the shape of the molecular surface is performed by self-organizing neural networks. A distorted sandwich conformation of W84 is suggested to be the active form. The importance of the MEP… CONTINUE READING