| Simplified molecular input-line entry system and International Chemical Identifier in the QSAR analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors. | |
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MedLine Citation:
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PMID: 21352501 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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The simplified molecular input-line entry system (SMILES) and IUPAC International Chemical Identifier (InChI) were examined as representations of the molecular structure for quantitative structure - activity relationships (QSAR), which can be used to predict inhibitory activity of styrylquinoline derivatives against the human immune deficiency virus type 1 (HIV-1). Optimal SMILES-based descriptors give a best model with n= 26, r(2) =0.6330, q(2) =0.5812, s=0.502, F=41 (training set) n= 10, r(2) =0.7493, r(2) (pred) =0.6235, R(m) (2) =0.537, s=0.541, F=24 (validation set). Optimal InChI-based descriptors give a best model with n= 26, r(2) =0.8673, q(2) =0.8456, s=0.302, F=157 (training set); n= 10, r(2) =0.8562, r(2) (pred) =0.7715, R(m) (2) =0.819, s=0.329, F=48 (validation set). Thus, the InChI-based model is preferable. The described SMILES-based and InChI-based approaches have been checked with five random splits into the training and test sets. |
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Authors:
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A P Toropova; A A Toropov; E Benfenati; G Gini |
Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-2-26 |
Journal Detail:
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Title: Chemical biology & drug design Volume: - ISSN: 1747-0285 ISO Abbreviation: - Publication Date: 2011 Feb |
Date Detail:
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Created Date: 2011-2-28 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101262549 Medline TA: Chem Biol Drug Des Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Copyright Information:
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Copyright © 2011 John Wiley & Sons A/S. |
Affiliation:
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Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156, Milano, Italy Department of Electronics and Information, Politecnico di Milano, piazza Leonardo da Vinci 32, 20133 Milano, Italy. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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