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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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Experimental section
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Molecular alignment and conformer creation in compound design
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Molecular docking
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Simulations of molecular dynamics
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Results and discussion
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Fitting criteria
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Internal validation criteria
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External validation criteria
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Molecular docking studies
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Molecular dynamics simulation studies
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Preservation of intermolecular contacts in MDS
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MM-GBSA free energy studies
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Conclusions
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Declaration of competing interest
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Funding
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Ethical statement
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Availability of data and material
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Acknowledgments
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References
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Supplementary material
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