Molecular fingerprints are used in drug discovery for many reasons. Today we will focus on their use in the prediction of drug binding affinities.
Molecular fingerprints are a way to represent molecules as mathematical objects. By doing this, we can perform statistical analyses and/or machine learning techniques on the set of molecules to gain new insights that we could not gain as humans. One of the most common molecular fingerprinting methods is Extended Connectivity FingerPrinting (ECFP) which we will look at today.