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- W2104625942 abstract "This study aims to carry out a molecular docking process of novel inhibitors for Protein kinase B-beta (PKBβ / AKT-2), activation of which has been observed in 30-40% of ovarian and pancreatic cancers. In this project, it is aimed to find novel potential ATP competitive inhibitors. 3D pharmacophore filtering by Phase and multistep docking and scoring by Glide are applied to two crystal structures of Akt-2 to take into account the conformational change upon the binding of different inhibitors. The molecular library CoCoCo is screened to find hits. This procedure combines the pharmacophore perception and database screening methods, considers the protein conformation change upon binding by using two different protein conformations and also takes into account the solvation effect by including conserved water molecules in the active site. The top ranked molecules from each pharmacophore hypothesis are further analyzed according to their interactions with AKT-2 and the ultimate docking results from Glide are compared with previously identified inhibitors based on structure and chemistry." @default.
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- W2104625942 date "2012-01-01" @default.
- W2104625942 modified "2023-09-29" @default.
- W2104625942 title "Virtual Screening and Docking of Potential Protein Kinase B Inhibitors" @default.
- W2104625942 doi "https://doi.org/10.1016/j.bpj.2011.11.361" @default.
- W2104625942 hasPublicationYear "2012" @default.
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