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LibDock protocol was used in further docking simulation.
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Further, docking analyses resulted in the identification of two heparin binding sites on catB structure.
The Aplite program also performs typification of all protein atoms in the frame of MMMF94 force field for further docking procedure.
The binding sites in the homology models of FMP43 and BRP44 were computationally predicted, and further docking studies were performed using FA as the ligand.
Further docks were built here in 1727, 1762 and 1793.
500 compounds were further docked using the Flexible Glide XP docking.
Using homology modeling technique, we determined 3D structure of NS3 gene of HCV-3a and employed further in docking studies to discover potent inhibitor against it.
Multithreaded execution in SMP mode further reduced docking time by 10%, for an overall improvement of 25% over VN OMP = 1, gm = reload) (Figure 2a).
The retention of CP110/Cep97 upon docking is consistent with a block in further ciliogenesis.
Of 2675 total compounds, 2099 (including 473 active compounds) were successfully docked by all programs and were therefore included in further analysis.
This combination of independent description methods enables a highly efficient selection of potential hit compounds that are further filter by our in-house docking protocol PriaDock.
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CEO of Professional Science Editing for Scientists @ prosciediting.com