Library Design is a Multiobjective Optimisation Problem

• Early HTS results disappointing

  • Low hit rates
  • Hits too lipophilic; too flexible; high molecular weights…

• Diverse libraries

  • Distance-based/cell-based diversity
  • Bioavailability; cost; ease of synthesis…

• Focused/targeted libraries

  • Similarity to known active; predicted active by QSAR model; fit to receptor site
  • Bioavailability; cost,….

Notes: