Abstract:
:By means of QSAR algorithms we model the potency pIC(90) [mM] of 154 non-nucleoside reverse transcriptase inhibitors (NNRTI) of the wild-type HIV-1 virus, considered as the second generation analogues of Efavirenz. In addition, 56 inhibitors of the K-103N viral mutant form are also investigated. A pool of 1494 theoretical molecular descriptors provided mainly by the Dragon 5 software is explored by several methods of variable selection: forward stepwise regression, the replacement method, and the genetic algorithm approach. The optimal models found include up to seven parameters: R = 0.7991, R(l-20%-o) = 0.7233 for the case of wild-type, and R = 0.9261, R(l-5%-o) = 0.8802 for the K-103N mutation.
journal_name
Bioorg Med Chemjournal_title
Bioorganic & medicinal chemistryauthors
Duchowicz PR,Fernández M,Caballero J,Castro EA,Fernández FMdoi
10.1016/j.bmc.2006.05.027subject
Has Abstractpub_date
2006-09-01 00:00:00pages
5876-89issue
17eissn
0968-0896issn
1464-3391pii
S0968-0896(06)00392-0journal_volume
14pub_type
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