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.
journal_name
Comb Chem High Throughput Screenjournal_title
Combinatorial chemistry & high throughput screeningauthors
Varnek A,Solov'ev VPdoi
10.2174/1386207054546513subject
Has Abstractpub_date
2005-08-01 00:00:00pages
403-16issue
5eissn
1386-2073issn
1875-5402journal_volume
8pub_type
杂志文章abstract::Growth hormone secretagogues (GHSs) are synthetic molecules that stimulate and amplify pulsatile pituitary growth hormone release, via a separate pathway distinct from GH releasing hormone/somatostatin. The activity of GHSs is not fully specific for GH secretion; some GHSs also have slight releasing activity on other ...
journal_title:Combinatorial chemistry & high throughput screening
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journal_title:Combinatorial chemistry & high throughput screening
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journal_title:Combinatorial chemistry & high throughput screening
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journal_title:Combinatorial chemistry & high throughput screening
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journal_title:Combinatorial chemistry & high throughput screening
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journal_title:Combinatorial chemistry & high throughput screening
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journal_title:Combinatorial chemistry & high throughput screening
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journal_title:Combinatorial chemistry & high throughput screening
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doi:
更新日期:1998-10-01 00:00:00
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journal_title:Combinatorial chemistry & high throughput screening
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journal_title:Combinatorial chemistry & high throughput screening
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journal_title:Combinatorial chemistry & high throughput screening
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