AIMC Topic: Tankyrases

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Structural stability-guided scaffold hopping and computational modeling of tankyrase inhibitors targeting colorectal cancer.

PloS one
Colorectal cancer is one of the leading causes of cancer-related deaths worldwide, mainly due to aberrant Wnt/β-catenin signaling resulting from APC mutations. Tankyrase is a key regulator of this pathway and plays a crucial role in stabilizing AXIN,...

Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors.

Journal of chemical information and modeling
Molecular dynamics simulations provide valuable insights into the behavior of molecular systems. Extending the recent trend of using machine learning techniques to predict physicochemical properties from molecular dynamics data, we propose to conside...