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Article title
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Abstract
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Keywords
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Introduction
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Materials and methods
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Dataset
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Molecular docking
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Molecular Mechanics – Generalized Born Surface Area (MM-GBSA) calculations
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Chemicals
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In vitro AChE assay
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Prediction of ADME properties
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Results and discussion
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Re-docking simulation
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Consensus docking and MM/GBSA rescoring
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In vitro AChE assay
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Visualizations of the 12d-AChE interactions
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ADME investigation
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Conclusions
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Acknowledgement
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References
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Supplementary material
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