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Indrani Mitra, Partha Pratim Roy, Supratik Kar, Probir Kumar Ojha and Kunal Roy On further application of r m2 as a metric for validation of QSAR models Journal of Chemometrics 24

Version of Record online: 8 DEC 2009 | DOI: 10.1002/cem.1268

The present paper attempts to show that “true rmath image(LOO)” statistic calculated based on a QSAR model derived from a undivided data set with application of variable selection strategy at each cycle of leave-one-out validation may reflect external validation characteristics of the developed model thus obviating the requirement of splitting of the data set into training and test sets. This approach may be helpful in developing QSAR models from small data sets.

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