Early stage drug discovery

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Early stage drug discovery, also called hit discovery, is the process of discovering small molecules that will bind to a protein. It is to be distinguished from hit to lead prosecution and clinical testing which follow it.

During early stage drug discovery, investigators are looking for small molecules that show some affinity for binding to a protein, but may have numerous liabilities, including poor ADME, toxicology, pharmacokinetics (often called PK) or other properties, which can be "optimized out" during hit to lead optimization

Docking is used during early stage drug discovery, and is complementary to high throughput screening (HTS) and analoging (scaffold hopping).