Premium
A novel method for measuring the structure sensitivity of molecular descriptors
Author(s) -
Rakić Marija,
Furtula Boris
Publication year - 2019
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.3138
Subject(s) - sensitivity (control systems) , molecular descriptor , similarity (geometry) , property (philosophy) , eigenvalues and eigenvectors , fingerprint (computing) , computer science , biological system , mathematics , algorithm , data mining , artificial intelligence , quantitative structure–activity relationship , machine learning , physics , engineering , image (mathematics) , biology , philosophy , epistemology , quantum mechanics , electronic engineering
A response of a molecular descriptor on subtle structural changes is a parameter that shed light on its quality. Until now, there was a just one attempt to quantify this property. Here, a novel method for calculating this parameter, based on fingerprint molecular similarity, is given. Preliminary investigations show that this new method outperforms already existing one. In addition, some well‐established degree‐, distance‐, and eigenvalue‐based topological molecular descriptors are subjected to this test, using acyclic, unicyclic, bicyclic, and tricyclic decanes and sorted accordingly.