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Flexible atom receptor model
Alternative TitleActa Chim. Sin.
Pei, JF; Zhou, JJ
2002-06-01
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume60Issue:6Pages:973-979
AbstractImproved Genetic Algorithm (IGA), which has a higher efficiency than the conventional ones, has been used for FLARM (Flexible Atom Receptor Model) algorithm. All the atoms in a FLARM receptor model are spacially moveable in the process of genetic evolving. This can avoid the bias of the initial coordinate setting. Void atom is specialty favored (a chance of 50%) in the atom selection to obtain open receptors model that allow large gaps. An open model may provide a better simulation of the real receptor and may rationally correspond to the pharmacophore model. Two data sets (one is the binding affinity to corticosteroid binding globulin of 21 steroids, and another is the anti-HIV-1 activities of 38 1,1,3-trioxo-2H,4H-thieno[3,4-e] [1, 2,4] thiadiazine derivatives) were investigated by using FLARM. The resulted receptor models showed high prediction ability (q(2) are 0.782 and 0.72 for die predicting sets of the two systems, respectively) that can be used to predict the activity of new drugs. Moreover, The explicit atom models can help to understand the mechanism of the interaction between ligands and receptors and even to preliminarily predict the active sites of the real receptors.; Improved Genetic Algorithm (IGA), which has a higher efficiency than the conventional ones, has been used for FLARM (Flexible Atom Receptor Model) algorithm. All the atoms in a FLARM receptor model are spacially moveable in the process of genetic evolving. This can avoid the bias of the initial coordinate setting. Void atom is specialty favored (a chance of 50%) in the atom selection to obtain open receptors model that allow large gaps. An open model may provide a better simulation of the real receptor and may rationally correspond to the pharmacophore model. Two data sets (one is the binding affinity to corticosteroid binding globulin of 21 steroids, and another is the anti-HIV-1 activities of 38 1,1,3-trioxo-2H,4H-thieno[3,4-e] [1, 2,4] thiadiazine derivatives) were investigated by using FLARM. The resulted receptor models showed high prediction ability (q(2) are 0.782 and 0.72 for die predicting sets of the two systems, respectively) that can be used to predict the activity of new drugs. Moreover, The explicit atom models can help to understand the mechanism of the interaction between ligands and receptors and even to preliminarily predict the active sites of the real receptors.
KeywordFlarm Receptor Model Genetic Algorithm Steroid Ttd Drug Design
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
URL查看原文
Indexed BySCI
Language英语
WOS KeywordCONSTRUCTION ; PROTEINS ; BINDING
WOS Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
WOS IDWOS:000176421400004
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/5636
Collection研究所(批量导入)
AffiliationChinese Acad Sci, Inst Proc Engn, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Pei, JF,Zhou, JJ. Flexible atom receptor model[J]. ACTA CHIMICA SINICA,2002,60(6):973-979.
APA Pei, JF,&Zhou, JJ.(2002).Flexible atom receptor model.ACTA CHIMICA SINICA,60(6),973-979.
MLA Pei, JF,et al."Flexible atom receptor model".ACTA CHIMICA SINICA 60.6(2002):973-979.
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