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Machine Learning Models for Predicting Liver Toxicity

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  1. Article

    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...

    Sugunadevi Sakkiah, Mahreen Arooj, Keun Woo Lee in Medicinal Chemistry Research (2014)

  2. 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.

    Sugunadevi Sakkiah, Keun Woo Lee in Acta Pharmacologica Sinica (2012)