A Linear Molecular Similarity Index

Molecular similarity is a tool for rationalising the biological activities of potential drug molecules. The most useful form of molecular similarity calculations are usually based upon the molecular electrostatic potential and generally use formulae due to Carbo or Hodgkin but these formulae do not give a similarity index which varies linearly with molecular electrostatic potential. Consequently, a new linear index has been proposed and the potential advantages of this index are discussed.