“In Silico” Design of Potential Anti-HIV Actives Using Fragment Descriptors

Author(s): A. Varnek, V. P. Solov'ev.

Journal Name: Combinatorial Chemistry & High Throughput Screening

Volume 8 , Issue 5 , 2005

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Abstract:

Substructural Molecular Fragments (SMF) method was applied for computer-aided design of new compounds potentially possessing high anti-HIV activities: tetrahydroimidazobenzodiazepinone (TIBO) derivatives and 1-[2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) derivatives. Using available experimental data, the SMF method was first applied to build QSAR models based on fragment descriptors (atom/bond sequences and “augmented atoms”). The focused virtual combinatorial libraries containing 891 TIBO derivatives and 2640 HEPT derivatives were then generated systematically attaching selected substituents to corresponding Markush structures. Finally, a screening of those libraries using developed QSAR models led to several hits potentially possessing high anti-HIV activity.

Keywords: anti-hiv activity, hept, tibo, qsar, fragment descriptors, atom/bond sequences, augmented atoms, combinatorial virtual library

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Article Details

VOLUME: 8
ISSUE: 5
Year: 2005
Page: [403 - 416]
Pages: 14
DOI: 10.2174/1386207054546513
Price: $58