A novel method for measuring the structure sensitivity of molecular descriptors

摘要

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.