ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

SCRAMBLE’N’GAMBLE: a tool for fast and facile generation of random data for statistical evaluation of QSAR models

Piotr F. J. Lipiński and Przemysław Szurmak

Mossakowski Medical Research Centre Polish Academy of Sciences, Warsaw, Poland

E-mail: plipin@icm.edu.pl

Abstract: A common practice in modern QSAR modelling is to derive models by variable selection methods working on large descriptor pools. As pointed out previously, this is intrinsically burdened with the risk of finding random correlations. Therefore it is desirable to perform tests showing the performance of models built on random data. In this contribution, we introduce a simple and freely available software tool SCRAMBLE’N’GAMBLE that is aimed at facilitating data preparation for y-randomization and pseudo-descriptors tests. Then, four close-to-real-world modelling situations are analysed. The tests indicate what the quality of obtained QSAR models is like in comparison to chance models derived from random data. The non-randomness is not the only requirement for a good QSAR model, however, it is a good practice to consider it together with internal statistical parameters and possible physical interpretations of a model.

Keywords: y-Randomization; Chance correlations; QSAR; QSAR validation

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-017-0214-8

Chemical Papers 71 (11) 2217–2232 (2017)