Molecular docking results of MGAM-C with 1,3-benzoxazine derivatives.

LS1D and LS2D: LigScore1D and 2D are a fast, simple, scoring function for predicting receptor-ligand binding affinities.PLP1 and PLP2: Piecewise Linear Potentials 1 and 2 are fast, simple, docking function that has been shown to correlate well with protein-ligand binding affinities.JAIN: An empirical scoring function (lipophilic interactions, polar attractive interactions, polar repulsive interactions, solvation of the protein and ligand, and an entropy term for the ligand) through an evaluation of the structures and binding affinities of a series of protein-ligand complexes.PMF: Potential of Mean Force is the scoring function developed based on statistical analysis of the 3D structures of protein-ligand complexes.LE: Ligand internal Energy, the internal non bonded ligand energy is calculated for each new conformation that is generated.DS: Dock Score, candidate ligand poses are evaluated and prioritized according to the Dock Score function.