Abstract：
:Twenty two 5-HT4 agonists obtained from our laboratory and the recent literature were used to develop a CoMFA model to predict 5-HT4 agonist activity. Two models were produced and compared for predictivity, the first by alignments based on atom overlapping (model A) and the second by adding agonist binding site interacting points of the 5-HT4 receptor (model B). Comparison of the two models showed that the q2 value for model A was 0.564 vs. 0.582 for model B. Model B indicated that the predictive power model stems from far lower steric contributions, 0.270 compared to model A's 0.502. The dominant defining features were the electrostatic contributions for model B, 0.664 up from 0.477 in model A. The contributions from the LogP factor were minimal, 0.085 in both models. The synthesized compounds showed agonist activity at mumol level.
journal_name
Eur J Med Chemjournal_title
European journal of medicinal chemistryauthors
Iskander MN,Leung LM,Buley T,Ayad F,Di Iulio J,Tan YY,Coupar IMdoi
10.1016/j.ejmech.2005.07.017subject
Has Abstractpub_date
2006-01-01 00:00:00pages
16-26issue
1eissn
0223-5234issn
1768-3254pii
S0223-5234(05)00244-8journal_volume
41pub_type
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journal_title：European journal of medicinal chemistry
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