Improvement of binding pose prediction of the MR1 covalent ligands by inclusion of simple pharmacophore constraints and structural waters in the docking process
Author:
Publisher
Springer Science and Business Media LLC
Subject
Agricultural and Biological Sciences (miscellaneous),Environmental Science (miscellaneous),Biotechnology
Link
https://link.springer.com/content/pdf/10.1007/s13205-023-03694-w.pdf
Reference38 articles.
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2. Bianco G, Forli S, Goodsell DS, Olson AJ (2016) Covalent docking using autodock: two-point attractor and flexible side chain methods. Protein Sci 25(1):295–301. https://doi.org/10.1002/pro.2733
3. Birkinshaw RW, Kjer-Nielsen L, Eckle SB, McCluskey J, Rossjohn J (2014) MAITs, MR1 and vitamin B metabolites. Curr Opin Immunol 26:7–13. https://doi.org/10.1016/j.coi.2013.09.007
4. Corbeil CR, Englebienne P, Moitessier N (2007) Docking ligands into flexible and solvated macromolecules. 1. Development and validation of FITTED 1.0. J Chem Inf Model 47(2):435–449. https://doi.org/10.1021/ci6002637
5. Corbeil CR, Englebienne P, Yannopoulos CG, Chan L, Das SK, Bilimoria D, Lheureux L, Moitessier N (2008) Docking ligands into flexible and solvated macromolecules. 2. Development and application of fitted 1.5 to the virtual screening of potential HCV polymerase inhibitors. J Chem Inf Model 48(4):902–909. https://doi.org/10.1021/ci700398h
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