×

Pharmacophore models for the identification of the CYP2D6 inhibitory potency of selective serotonin reuptake inhibitors

  • US 20020013372A1
  • Filed: 03/12/2001
  • Published: 01/31/2002
  • Est. Priority Date: 03/14/2000
  • Status: Abandoned Application
First Claim
Patent Images

1. A method of generating a pharmacophore model for the CYP2D6 inhibitory potency of selective serotonin reuptake inhibitor compounds comprising the steps of (i) generating a set of three-dimensional conformers for each of the compounds in a training set comprising five or more selective serotonin reuptake inhibitor compounds;

  • (ii) correlating each of the compounds of said training set with an observed value for CYP2D6 inhibitory potency;

    (iii) generating from the conformers of step (i) a set of one or more pharmacophore test models, each said pharmacophore test model comprising three or more of the CYP2D6 enzyme active site features selected from the group consisting of the hydrogen bond donor feature, the hydrogen bond acceptor feature, the hydrophobic region feature, the ionizable region feature and the ring aromatic feature, arranged in three-dimensional space;

    (iv) calculating the CYP2D6 inhibitory potency for each conformer generated in step (i) towards each of the pharmacophore test models generated in step (iii);

    (v) calculating the total cost for each pharmacophore test model; and

    (vi) choosing the lowest cost pharmacophore test model as the pharmacophore model.

View all claims
  • 1 Assignment
Timeline View
Assignment View
    ×
    ×