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High throughput screening (HTS)
~100,000 compounds screened to get lead compounds
Large library of compounds
Restrict to a smaller # of compounds that are structurally related
a) Natural product is known to be active --> make changes in the compound to generate lead
b) If target is known + have a structure that is known ~ predict compounds that would bind computationally.
Things to consider about drug screening
1) A metabolite may be the actual drug.
2) A second activity may be identified in clinical trials (good or bad)
3) A positive effect is discovered which can be a Lead for a new therapeutic.
UK921480 --> Viagra
UK921480 designed for hypertension and blocks activity of cGMP phosphodiesterase.
It inhibited that in the penis which led to more cGMP (high blood flow) so gives erections.
- 1. Identify the pharmacophore.
- 2. Identify the auxophore which could be "extra" or stabilizing/interfering with the pharmacophore.
Determining the pharmacophore
By making derivatives + testing toward target.