Notes on things that could be changed in the future

[hannahbaumann]

Some notes on things that could be changed in future releases of the PLB.

[hannahbaumann]

P38

• Difference in chair conformation in unsaturated ring which can lead to sampling problems
• In the future: run A-->B; B-->A transformations for such a ligand pair to see whether there is slow convergence/whether the conformation has an impact on the DDG.
  

[hannahbaumann]

SHP2

• NH2 for 21 ligands pointing in one direction, in different direction for 1 ligand
• Potentially change this in the future
  

[hannahbaumann]

PTP1B

• Ligand lig_20669_2qbr not same pose as Xray ligand in 2qbr

• Could be overlaid onto crystallographic ligand in the future
  

• Ligands lig_20667_2qbp and lig_23486 and lig_23484 very similar structure, but different pose

• Could be overlaid better in the future