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Force field scoring function,

Energy function force field /scoring function. [Pg.345]

CombiSMoG potential function, which was derived from 1000 protein-ligand complex 3D structures. After inspection of 100,000 candidates, the hve best hits were ranked by a force field calculation. The (i )-isomer of the indole compound 59 (K = 30 pM Fig. 16.8) is the highest-scoring compound and has the highest affinity of all synthesized molecules, whereas the (S) -isomer has only K = 230 pM [131,132]. [Pg.404]

Cation-TT interactions are another important motif, dominated by electrostatic interactions [47] within mainly hydrophobic subsites. Such a stabilizing interaction takes place between cations like ammonium ions and electron-rich jt-systems of neighboring aromatic rings. Both interactions are often not explicitly contained in common force fields or scoring functions. [Pg.65]

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