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Virtual Screening Strategy Combined Bayesian Classification Model, Molecular Docking for Acetyl-CoA Carboxylases Inhibitors.

Abstract：

INTRODUCTION:Acetyl-CoA Carboxylases (ACC) have been an important target for the therapy of metabolic syndrome, such as obesity, hepatic steatosis, insulin resistance, dyslipidemia, non-alcoholic fatty liver disease (NAFLD), non-alcoholic steatohepatitis (NASH), type 2 diabetes (T2DM), and some other diseases. METHODS:In this study, virtual screening strategy combined with Bayesian categorization modeling, molecular docking and binding site analysis with protein ligand interaction fingerprint (PLIF) was adopted to validate some potent ACC inhibitors. First, the best Bayesian model with an excellent value of Area Under Curve (AUC) value (training set AUC: 0.972, test set AUC: 0.955) was used to screen compounds of validation library. Then the compounds screened by best Bayesian model were further screened by molecule docking again. RESULTS:Finally, the hit compounds evaluated with four percentages (1%, 2%, 5%, 10%) were verified to reveal enrichment rates for the compounds. The combination of the ligandbased Bayesian model and structure-based virtual screening resulted in the identification of top four compounds which exhibited excellent IC 50 values against ACC in top 1% of the validation library. CONCLUSION:In summary, the whole strategy is of high efficiency, and would be helpful for the discovery of ACC inhibitors and some other target inhibitors.

journal_name

Curr Comput Aided Drug Des

journal_title

Current computer-aided drug design

authors

Zhou WN,Zhang YM,Qiao X,Pan J,Yin LF,Zhu L,Zhao JN,Lu S,Lu T,Chen YD,Liu HC

doi

10.2174/1573409914666181109110030

subject

Has Abstract

pub_date

2019-01-01 00:00:00

pages

193-205

issue

3

eissn

1573-4099

issn

1875-6697

pii

CAD-EPUB-94386

journal_volume

15

pub_type

杂志文章

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