Take aromatase inhibitors for example. In order for a molecule to stop the enzyme aromatase from converting androgens into estrogens, it must meet 6 criteria:

  1. Not get broken down by the acidity or enzymes in the stomach (or get broken down in a helpful way)

  2. Not get recognized as waste by the body and be absorbed through the small intestine

  3. Not get broken down by the liver (or get broken down in a helpful way)

  4. Get inside the cells that produce aromatase, via diffusion through the cell membrane or through a protein

  5. Stop the production or inhibit the performance of aromatase

  6. Not stop the production or inhibit performance of another enzyme

Despite all these criteria, multiple aromatase inhibitors exist. How did scientist find a molecule that meet all the criteria? What in biology and chemistry are they taking into account?

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    $\begingroup$ Pharmaceutical and chemical companies have libraries of millions of compounds that they can test using ultra-high-throughput screening with biochemical and biophysical assays. A lot can also be inferred just using structure alone, as well. $\endgroup$
    – MattDMo
    Aug 2, 2021 at 15:13