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rdf:type |
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lifeskim:mentions |
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pubmed:issue |
3
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pubmed:dateCreated |
2008-2-7
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pubmed:abstractText |
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.
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pubmed:language |
eng
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pubmed:journal |
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pubmed:citationSubset |
IM
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pubmed:chemical |
http://linkedlifedata.com/resource/pubmed/chemical/Benzoic Acids,
http://linkedlifedata.com/resource/pubmed/chemical/Bridged Compounds,
http://linkedlifedata.com/resource/pubmed/chemical/Cyclohexanes,
http://linkedlifedata.com/resource/pubmed/chemical/Heterocyclic Compounds, 2-Ring,
http://linkedlifedata.com/resource/pubmed/chemical/Ligands,
http://linkedlifedata.com/resource/pubmed/chemical/Phthalic Acids,
http://linkedlifedata.com/resource/pubmed/chemical/Receptor, Cholecystokinin A,
http://linkedlifedata.com/resource/pubmed/chemical/Receptor, Cholecystokinin B
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pubmed:status |
MEDLINE
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pubmed:month |
Feb
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pubmed:issn |
0022-2623
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pubmed:author |
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pubmed:issnType |
Print
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pubmed:day |
14
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pubmed:volume |
51
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
565-73
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pubmed:dateRevised |
2010-11-18
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pubmed:meshHeading |
pubmed-meshheading:18201065-Animals,
pubmed-meshheading:18201065-Benzoic Acids,
pubmed-meshheading:18201065-Binding, Competitive,
pubmed-meshheading:18201065-Binding Sites,
pubmed-meshheading:18201065-Bridged Compounds,
pubmed-meshheading:18201065-Cyclohexanes,
pubmed-meshheading:18201065-Guinea Pigs,
pubmed-meshheading:18201065-Heterocyclic Compounds, 2-Ring,
pubmed-meshheading:18201065-Hydrophobic and Hydrophilic Interactions,
pubmed-meshheading:18201065-Least-Squares Analysis,
pubmed-meshheading:18201065-Ligands,
pubmed-meshheading:18201065-Linear Models,
pubmed-meshheading:18201065-Models, Molecular,
pubmed-meshheading:18201065-Pancreas,
pubmed-meshheading:18201065-Phthalic Acids,
pubmed-meshheading:18201065-Quantitative Structure-Activity Relationship,
pubmed-meshheading:18201065-Radioligand Assay,
pubmed-meshheading:18201065-Rats,
pubmed-meshheading:18201065-Receptor, Cholecystokinin A,
pubmed-meshheading:18201065-Receptor, Cholecystokinin B,
pubmed-meshheading:18201065-Stomach
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pubmed:year |
2008
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pubmed:articleTitle |
Rationalizing the activities of diverse cholecystokinin 2 receptor antagonists using molecular field points.
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pubmed:affiliation |
James Black Foundation, London, UK. c.low@imperial.ac.uk
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pubmed:publicationType |
Journal Article,
In Vitro,
Research Support, Non-U.S. Gov't
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