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• W2086477891 abstract "Cholecystokinin 2 receptor antagonists encompass a wide range of structures. This makes them unsuitable candidates for existing 3D-QSAR methods and has led us to develop an alternative approach to account for their observed biological activities. A diverse set of 21 antagonists was subjected to a novel molecular field-based similarity analysis. The hypothesis is that compounds with similar field patterns will bind at the same target site regardless of their underlying structure. This initial report demonstrates a linear correlation between ligand similarity and biological activity for this challenging data set. A model generated with three molecules was used to predict the activity of 18 test compounds, with different chemotypes, with a root-mean-square error of 0.68 pKB units. The ability to automatically derive a molecular alignment without knowledge of the protein structure represents an improvement over existing pharmacophore methods and makes the method particularly suitable for scaffold-hopping." @default.
• W2086477891 created "2016-06-24" @default.
• W2086477891 creator A5036384615 @default.
• W2086477891 creator A5088695041 @default.
• W2086477891 date "2008-01-18" @default.
• W2086477891 modified "2023-09-23" @default.
• W2086477891 title "Rationalizing the Activities of Diverse Cholecystokinin 2 Receptor Antagonists Using Molecular Field Points" @default.
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• W2086477891 doi "https://doi.org/10.1021/jm070880t" @default.
• W2086477891 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18201065" @default.
• W2086477891 hasPublicationYear "2008" @default.
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