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Theoretical approaches to identify the potent scaffold for human sirtuin1 activator: Bayesian modeling and density functional theory
Bayesian and pharmacophore modeling approaches were utilized to identify the fragments and critical chemical features of small molecules that enhance sirtuin1 (SIRT1) activity. Initially, 48 Bayesian models (B...
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Article
Pharmacophore-based virtual screening and density functional theory approach to identifying novel butyrylcholinesterase inhibitors
To identify the critical chemical features, with reliable geometric constraints, that contributes to the inhibition of butyrylcholinesterase (BChE) function.