Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models.

Tomasz Puzyn , Aleksandra Mostrąg-Szlichtyng , Agnieszka Gajewicz , Michał Skrzyński , Andrew P. Worth

Abstract

n/a
Author Tomasz Puzyn PChŚ
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
, Aleksandra Mostrąg-Szlichtyng PChŚiE
Aleksandra Mostrąg-Szlichtyng ,,
- Laboratory of Environmental Chemistry and Ecotoxicology
, Agnieszka Gajewicz PChŚ
Agnieszka Gajewicz,,
- Laboratory of Environmental Chemometrics
, Michał Skrzyński PChŚ
Michał Skrzyński,,
- Laboratory of Environmental Chemometrics
, Andrew P. Worth
Andrew P. Worth,,
-
Journal seriesStructural Chemistry, ISSN 1040-0400
Issue year2011
Vol22
No4
Pages795-804
Keywords in Englishdata splitting, external validation, QSAR, QSPR, predictivity, Kennard-Stone, duplex, model reproducibility
DOIDOI:10.1007/s11224-011-9757-4
URL http://link.springer.com/content/pdf/10.1007%2Fs11224-011-9757-4
Languageen angielski
Score (nominal)25
Publication indicators WoS Impact Factor: 2011 = 1.846 (2) - 2011=1.392 (5)
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