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

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

Volume: 8 Issue: 5

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

Affiliation:

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

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.

Cite this article as:

Varnek A. and Solov'ev P. V., “In Silico” Design of Potential Anti-HIV Actives Using Fragment Descriptors, Combinatorial Chemistry & High Throughput Screening 2005; 8 (5) . https://dx.doi.org/10.2174/1386207054546513

DOI https://dx.doi.org/10.2174/1386207054546513	Print ISSN 1386-2073
Publisher Name Bentham Science Publisher	Online ISSN 1875-5402