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Quantitative Structure-Activity Relationship Studies for Potential Rho-Associated Protein Kinase Inhibitors
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نویسنده
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gajo g.c. ,de assis t.m. ,assis l.c. ,ramalho t.c. ,da cunha e.f.f.
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منبع
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journal of chemistry - 2016 - دوره : 2016 - شماره : 0
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چکیده
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A series of pyridylthiazole derivatives developed by lawrence et al. as rho-associated protein kinase inhibitors were subjected to four-dimensional quantitative structure-activity relationship (4d-qsar) analysis. the models were generated applying genetic algorithm (ga) optimization combined with partial least squares (pls) regression. the best model presented validation values of r 2 = 0.773,q c v 2 = 0.672,r p r e d 2 = 0.503,δ r m 2 = 0.197,r m t e s t 2 = 0.520,r y - r a n d 2 = 0.19,and r p 2 = 0.590. furthermore,analyzing the descriptors it was possible to propose new compounds that predicted higher inhibitory concentration values than the most active compound of the series. © 2016 giovanna cardoso gajo et al.
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آدرس
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department of chemistry (dqi),federal university of lavras (ufla),p.o. box 3037,lavras,mg, Brazil, department of chemistry (dqi),federal university of lavras (ufla),p.o. box 3037,lavras,mg, Brazil, department of chemistry (dqi),federal university of lavras (ufla),p.o. box 3037,lavras,mg, Brazil, department of chemistry (dqi),federal university of lavras (ufla),p.o. box 3037,lavras,mg, Brazil, department of chemistry (dqi),federal university of lavras (ufla),p.o. box 3037,lavras,mg, Brazil
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Authors
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