HTS – false positives/negatives

Check for very tight clusters (0.95) that have great variance in observed experimental data
- Large set of close analogues (combinatorial library approach) all showed activity in HTS screen
  - One of them re-made and fully characterised, but tested inactive
  - Before re-synthesis of the rest of the series, initial HTS sample re-analysed and starting material identified as an active component

Check for very tight clusters (0.95) that have great variance in observed experimental data