Abstract:
:3D-QSAR studies namely CoMFA, CoMFA region focusing and CoMSIA have been carried out on a series (36 compounds) of HIV-1 entry inhibitors. An alignment rule for the compounds was defined using Distill in SYBYL 7.3. Models were validated using a data set obtained by dividing the data set into a training set and test set using hierarchical clustering, based on the CoMFA fields and biological activities (pIC(50)). The best predictions were obtained with a CoMFA region-focusing model (q(2) = 0.719, r(pred)(2) = 0.911), CoMFA standard model (q(2) = 0.660, r(pred)(2) = 0.890), and CoMSIA (steric and hydrophobic) model (q(2) = 0.521, r(pred)(2) = 0.794). The statistical parameters from the models indicate that the data are well fitted and have high predictive ability. Moreover, the resulting 3D CoMFA/CoMSIA contour maps provide useful guidance for designing highly active inhibitors.
journal_name
Eur J Med Chemjournal_title
European journal of medicinal chemistryauthors
Pirhadi S,Ghasemi JBdoi
10.1016/j.ejmech.2010.07.062subject
Has Abstractpub_date
2010-11-01 00:00:00pages
4897-903issue
11eissn
0223-5234issn
1768-3254pii
S0223-5234(10)00558-1journal_volume
45pub_type
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