Relative MM/PBSA Energeticsa of Compounds 1 and 2 in the X-ray Binding Modeb and in Docking Modes A and B

August 14, 2024

• Title:       

  Relative MM/PBSA Energeticsa of Compounds 1 and 2 in the X-ray Binding Modeb and in Docking Modes A and B

• Image Source:

  Structure-based design of novel Chk1 inhibitors Insights into hydrogen bonding and protein-ligand affinity

• Mark:

  Table 4

• Associated context:

  The various components of ∆Gbinding for compounds 1  and 2 in their X-ray binding mode and docking modes  A and B are given in Table 4. It should be noted that  ∆Grinding is not appropriate to compare the binding affinities of compounds 1 and 2 because the internal energetics of the ligands would cancel out in such a comparison.