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For consensus scoring, the Glide empirical score was employed along with the scoring function of AutoDock.
Scoring function research remains a primary focus of current structure-based virtual screening (SVS) technology development.
The newly derived halogen bonding scoring function is compared with the Vina scoring function using a set of 106 protein-halogenated ligand complexes.
The default method uses "affinity dG" scoring function to assess candidate orientations.
Docking experiments were carried out using GOLD with the default scoring function ChemPLP [19, 21].
The results were analyzed based on XP mode and XPG score scoring function.
The scoring function of PAGAN follows that of PRANK.
Scoring function g3(C) The third scoring function, g3(C), is also derived from a normal distribution.
In this final results section, we discuss why scoring function evaluation on a given decoy set needs to take into account any relationships between the scoring function under evaluation and the scoring function (if any) used in the decoys' generation.
To address these issues, we proposed four-matrices scoring function to enhance one-matrix scoring function to infer the peptide antigens using TCR-pMHC complex structures.
The most straightforward way to obtain a target-biased scoring function is, probably, to re-calibrate an existing all-purpose scoring function directly on certain target classes.
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