Focused Library: Amides

• 100 × 100 virtual library

• MoSELECT used to design 10 × 10 subsets

• Objectives

  • Similarity to a target
    • Sum of similarities using Daylight fps
  • Predicted bioavailability
    • Each compound rated from 1 to 4
    • Sum of ratings
  • Hydrogen bond profile
  • Rotatable bond profile

Notes: