​​The Cambridge Crystallographic Data Centre (CCDC).
The CCDC websites use cookies. By continuing to browse the site you are agreeing to our use of cookies. For more details about cookies and how to manage them, see our  cookie policy.

How do the default settings for GOLD differ in the MOE interface compared to standalone GOLD?


The default set up in the GOLD interface in CCG's MOE is designed to generate a variety of plausible and different binding poses. There are some differences from the default settings used in GOLD. These are (MOE v.s. standalone GOLD):

  • Number of GA runs: 30 v.s. 10
  • Diverse Solutions: on v.s. off
  • Flexible ligand ring corners: flip v.s. fixed
  • Ligand carboxylic OH groups: fully rotatable v.s. flip
  • Ligand pyramidal nitrogen groups: allow inversion v.s. fixed
  • Torsional distributions: not used v.s. are used
  • Relative ligand energy: off v.s. on
  • Default SF: GoldScore vs ChemPLP