Molecular Quantum Similarity Measures as Descriptors for Quantum QSAR

Abstract

Molecular quantum similarity establishes quantitative similarity measures between molecular structures by means of the comparison of their electronic distributions. From this theoretical framework, different molecular descriptors can be derived and used as QSAR parameters. In particular, molecular quantum similarity matrices and the electron-electron interaction energy are examined. A brief exposition of the methodology and the QSAR protocol is given, and a summary of the results obtained using these descriptors is presented.

Key Words:

• Molecular quantum similarity
• Electron-electron interaction energy
• QSAR
• density functions