Naslov
Chor Coefficient – Measuring Correlation in Chemistry

Autori
Vukičević, Damir

Izvornik
MATCH : communications in mathematical and in computer chemistry (0340-6253) 65 (2011); 365-382

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
correlation; chor coefficient

Sažetak
QSAR and QSPR researchers try to create models that are able to predict chemical properties or activities of chemical compounds. Very often Pearson product-moment correlation coefficient is used as the measure of fitting ability of such models. We argue that in many cases this is not realistic measure of model quality and propose an alternative measure: chor (chemical correlation) coefficient c r . We illustrate this on the examples of models described in published papers and on the data sets proposed by International Academy of Mathematical Chemistry. Moreover, it is shown that all algorithms for optimization of 2 r are applicable for optimization of 2 c r with minimal programming interventions.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Kemija

POVEZANOST RADA