Algorithm

Topological index

Biology

Neighbourhood (mathematics)

Degree (music)

Computation

Computer science

Acoustics

Computational intelligence

Physics

Mathematics

Quantitative structure–activity relationship

Mathematical analysis

Artificial intelligence

Combinatorics

Biological system

Machine learning

Complex & Intelligent Systems

Topological index is a numerical value associated with a chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. In this work, some new indices based on neighborhood degree sum of nodes are proposed. To make the computation of the novel indices convenient, an algorithm is designed. Quantitative structure property relationship (QSPR) study is a good statistical method for investigating drug activity or binding mode for different receptors. QSPR analysis of the newly introduced indices is studied here which reveals their predicting power. A comparative study of the novel indices with some well-known and mostly used indices in structure-property modelling and isomer discrimination is performed. Some mathematical properties of these indices are also discussed here.

QSPR analysis of some novel neighbourhood degree-based topological descriptors