Determination of unknown molecular properties in molecular spaces

Abstract:

A new algorithm is described to evaluate the values of unknown molecular properties. The whole computational structure is built up in molecular space, instead of the current calculation of classical QSPR models in parameter or descriptor spaces. For this reason, the probabilistic constraints, usual in classical QSPR, do not appear in this computational structure. Moreover, the proposed formalism and algorithm are general, they can be also employed in quantum QSPR.

Año de publicación:

2022

Keywords:

• Parameter or descriptor space
• Molecular space
• quantum QSPR
• Evaluation of unknown molecular properties
• Molecular gram matrices
• Quantum Similarity
• QSPR
• QSAR
• Similarity matrix

Fuente:

scopus