This page contains questions from the Library Design session and the responses provided.
Information on Library Design
Consciously decide what you want to screen before beginning
- Don’t screen everything!
Drug Likeness - the QED value is a parameter provided in the ChEMBL database
Combine results from all previous screens
- Gain data on #assays and times a compound has been active
- Can be done for each different technology
- PAINS filter
Screening at different concentrations and in different conditions is very important
- Screen with low conc of detergents, removes aggregate interactions
- Still many potential factors
Large and lipophilic molecules might not be great targets
- Reasons why are not always clear
- Lots of debate on whether this is true or not!
How many compounds should be screened?
- 200,000 is a focussed screen
- Balance between getting hits and testing redundant space
- Conduct pilot screens for larger screens
- Iterative screens and learn from each result
- <450 MW; lead-likeness, water soluble, membrane permeable
- Create hitlists
- Consider stereocentres
- Non-exclusive compounds - don’t want someone to beat you to it!
Is there a way to calculate redox screening potential?
- Not currently aware of a way
- This can be confusing information, but there could be use for it