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  • Influence of the Conditions in Pharmacophore Generation, Scoring, and 3D DatabaseSearch for Chemical Feature-Based Pharmacophore Models: One Application Study ofETA- and ETB-Selective Antagonists
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  • Using the commercial pharmacophore modeling suite Catalyst, we have studied the influence of thecompare.scaledMultiBlobFeatureErrors .Catalyst parameter. The influence of this parameter has been studiedin pharmacophore generation, hypothesis scoring, and database searching. This parameter, introduced inCatalyst 4.7, changed its default value in Catalyst 4.8, and it strongly influences the statistical quality ofpharmacophore generation, scoring of the hypotheses, and database searching. Two different pharmacophoremodels have been constructed for the ETA and ETB receptor antagonists. Both models contain one positiveionizable, one negative ionizable, one hydrogen-bond acceptor, one hydrophobic aromatic, and onehydrophobic aliphatic feature. The models have been compared, and some differences in the position of thehydrogen-bond acceptor in the putative binding pocket have been highlighted.
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