"In silico" design of potential anti-HIV actives using fragment descriptors.

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.

authors

Varnek A,Solov'ev VP

doi

10.2174/1386207054546513

subject

Has Abstract

pub_date

2005-08-01 00:00:00

pages

403-16

issue

5

eissn

1386-2073

issn

1875-5402

journal_volume

8

pub_type

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