Comparative Analysis of Electrostatic Models for Ligand Docking
نویسندگان
چکیده
منابع مشابه
Comparative study of several algorithms for flexible ligand docking
We have performed a comparative assessment of several programs for flexible molecular docking: DOCK 4.0, FlexX 1.8, AutoDock 3.0, GOLD 1.2 and ICM 2.8. This was accomplished using two different studies: docking experiments on a data set of 37 protein-ligand complexes and screening a library containing 10,037 entries against 11 different proteins. The docking accuracy of the methods was judged b...
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Ligand-protein docking is increasingly used in Drug Discovery. The initial limitations imposed by a reduced availability of target protein structures have been overcome by the use of theoretical models, especially those derived by homology modeling techniques. While this greatly extended the use of docking simulations, it also introduced the need for general and robust criteria to estimate the ...
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ژورنال
عنوان ژورنال: Frontiers in Molecular Biosciences
سال: 2019
ISSN: 2296-889X
DOI: 10.3389/fmolb.2019.00052