Using Molecular Fields for Rational Drug Design Against GPCRs: Application to CCK2 Antagonists

Structures and Field template described in the text

Process:

  1. Identify 3 diverse actives for CCK-2 (top left)
  2. Process these actives using FieldTemplater to generate a binding model (lower left)
  3. Load 18 diverse actives with known CCK-2 binding affinities (lower right) into FieldAlign together with the result from FieldTemplater
  4. Use FieldAlign to score each of the 18 new molecules against the Field template
  5. Plot (top right) FieldAlign scores against measured CCK-2 affinities (Rat stomach pKb), r2=0.75