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Molecular screening is a technique used to combinatorially analyze and classify drug candidates such as small molecules and biologics. The technique is used to identify lead compounds for drug discovery and synthetic biology applications, and to predict which molecules or compounds will work best for individual patients or applications.

By analysing the specifics physical, chemical, and biological properties of potential molecular interactions, molecular screening offers the prospect of data-driven drug discovery and new synthetic biology approaches.

Molecular screening is related to but different from molecular diagnostics. Molecular diagnostics is concerned with identifying a disease association in the body's molecular profile; molecular screening is concerned with identifying a drug treatment to improve or cure the affliction.