Rational Drug Design Against GPCRs: Application to CCK2 Antagonists

Structures and Field template d<br /><br /> escribed 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 t
    emplate
  5. Plot (top right) FieldAlign scores against measured CCK-2 affinities (Ra
    t stomach pKb), r2=0.75