Submit Manuscript  

Article Details


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

[ Vol. 8 , Issue. 5 ]

Author(s):

A. Varnek and V. P. Solov'ev   Pages 403 - 416 ( 14 )

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

Affiliation:

Laboratoire d'Infochimie, UMR 7551 CNRS, Universite Louis Pasteur, 4, rue B. Pascal, Strasbourg, 67000,France;



Read Full-Text article