Influence of the conditions in pharmacophore generation, scoring, and 3D database search for chemical feature-based pharmacophore models: one application study of ETA- and ETB-selective antagonists.
Using the commercial pharmacophore modeling suite Catalyst, we have studied the influence of the compare.scaledMultiBlobFeatureErrors . Catalyst parameter. The influence of this parameter has been studied in pharmacophore generation, hypothesis scoring, and database searching. This parameter, introduced in Catalyst 4.7, changed its default value in Catalyst 4.8, and it strongly influences the statistical quality of pharmacophore generation, scoring of the hypotheses, and database searching. Two different pharmacophore models have been constructed for the ETA and ETB receptor antagonists. Both models contain one positive ionizable, one negative ionizable, one hydrogen-bond acceptor, one hydrophobic aromatic, and one hydrophobic aliphatic feature. The models have been compared, and some differences in the position of the hydrogen-bond acceptor in the putative binding pocket have been highlighted.
Cucarull-González
Joan R
JR
Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain. joanramon.cucarull@uab.cat
Laggner
Christian
C
Langer
Thierry
T
D003628:Database Management Systems; D065130:Endothelin A Receptor Antagonists; D065131:Endothelin B Receptor Antagonists; D008958:Models, Molecular
D065130:Endothelin A Receptor Antagonists; D065131:Endothelin B Receptor Antagonists