Naslov
Structure-Property-Activity Modeling – the Zagreb Approach

Autori
Nikolić, Sonja ; Lučić, Bono ; Trinajstić, Nenad

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
3nd INTERNATIONAL SYMPOSIUM ON COMPUTATIONAL METHODS IN TOXICOLOGY AND PHARMACOLOGY INTEGRATING INTERNET RESOURCES (CMTPI-2005) / Fan, B.T. ; Yao, J.H. - Shanghai : Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 2005, 58-58

Skup
3nd INTERNATIONAL SYMPOSIUM ON COMPUTATIONAL METHODS IN TOXICOLOGY AND PHARMACOLOGY INTEGRATING INTERNET RESOURCES (CMTPI-2005)

Mjesto i datum
Šangaj, Kina, 29.10.2005. - 01.11.2005

Vrsta sudjelovanja
Pozvano predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
the quantitative structure-property-activity relationships; topological indices; CROMRsel procedure

Sažetak
The Zagreb approach is based on the CROMRsel procedure which is a multivariate procedure that has been designed to select the best possible model among the set of models obtained for a given number of descriptors, the criterion being the standard error of estimate. We also introduced nonlinearities in our initial set of descriptors by enlarging it with squares and cross products of initial descriptors. The quality of the CROMRsel models is expressed by fitted (descriptive) statistical parameters: the correlation coefficient (Rfit), the standard error of estimate (Sfit) and the Fisher's test (F). The models are also cross(internally)-validated by a leave-one-out procedure.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA