Abstract
A pharmacophore model for the sigma-2 receptor was derived using GRIND (GRid INdependent Descriptors) descriptors arising from a 3D-level procedure whose main prerogative is that it does not require ligand alignment. PLS models for sigma-2 affinity (sigma-2 model: r2=0.83, q2=0.63) and sigma-1/sigma-2 selectivity (r2=0.72, q2=0.46) were derived using a series of α-tropanyl derivatives. The models provide pictures of the virtual receptor site (VRS) significant enough to attain a qualitative pharmacophoric representation of the sigma receptor. They give the internal geometrical relationships within two hydrophobic areas (hydrophobic-1 and -2) and a H-bond donor receptor region with which ligands establish non-covalent bonds.
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Cratteri, P., Romanelli, M.N., Cruciani, G. et al. GRIND-derived pharmacophore model for a series of α-tropanyl derivative ligands of the sigma-2 receptor* . J Comput Aided Mol Des 18, 361–374 (2004). https://doi.org/10.1023/B:JCAM.0000047815.22931.3b
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DOI: https://doi.org/10.1023/B:JCAM.0000047815.22931.3b