Abstract:
:3-D-Quantitative structure--activity relationships of N-(3-acyloxy-2-benzylpropyl)-N'-dihydroxytetrahydro-benzazepine and tetrahydroisoquinoline and N-(3-acyloxy-2-benzylpropyl)-N'-(4-hydroxy-3-methoxybenzyl) thiourea analogues as potent vanilloid receptor ligands were investigated using the CoMFA and the COMSIA methods. The best CoMFA model obtained in this study from 29 substituted thiourea analogues is a two-component model with the following statistics. R(2)((cv))=0.407 and RMSE((cv))=0.532 for the cross-validation, and R(2)=0.705 and RMSE=0.375 for the fitted. The best COMSIA model obtained from the same 29 compounds is a two-component model with the following statistics: R(2)((cv))=0.336 and RMSE((cv))=0.563 for the cross-validation, and R(2)=0.693 and RMSE=0.382 for the fitted.
journal_name
Bioorg Med Chemjournal_title
Bioorganic & medicinal chemistryauthors
Kim KHdoi
10.1016/s0968-0896(01)00404-7subject
Has Abstractpub_date
2002-05-01 00:00:00pages
1367-72issue
5eissn
0968-0896issn
1464-3391pii
S0968089601004047journal_volume
10pub_type
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