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| Can I change the individual scoring function terms? |
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The FlexS scoring function is derived from the Böhm empirical scoring function (H.J.Böhm, The development of a simple scoring function to estimate the binding constant for a protein-ligand complex of known three dimensional structure, JCAMD, 8 (1994), 243-256.).
There is a short description of the FlexS scoring function in the appendix of our J.Med.Chem. paper (C.Lemmen, T.Lengauer and G.Klebe, FlexS: A Method for Fast Flexible Ligand Superposition, JMC, 41 (1998), 4502-4520.).
The individual coefficients of the scoring function are loaded from geometry_sp.dat:
@global_energy_parameters_sp PHASE G_ED G_CHG G_HYD G_DON G_ACC G_DONG G_ACCG G_OVL G_STM G_ROT Here the rescpective parameters can be altered.
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