An Active Search Method for Finding Objects with Near-Optimal Property Values within a Given Set

AUTOR(ES)

Matta, Cláudia E. da, Paiva, Henrique M., Galvão, Roberto K. H., Araújo, Mário C. U., Soares, Sófacles F. C., Weber, Karen C., Pinto, Luiz A.

FONTE

J. Braz. Chem. Soc.

DATA DE PUBLICAÇÃO

2016-06

RESUMO

This paper proposes an active search method aimed at finding objects with optimal or near-optimal y-property values, on the basis of x-variables obtained by indirect, less costly methods. The proposed method progresses in a sequential manner, starting from a small subset of objects with known y-values. At each iteration, the K-nearest neighbour regression technique is employed to obtain estimates ŷ for the objects with unknown y-values. The object with best ŷ value is then subjected to a direct analysis procedure for evaluation of the y-property. Examples are presented with simulated data, as well as actual quantitative structure-activity relationship (QSAR) and near-infrared (NIR) spectrometry datasets. The QSAR and NIR case studies involve the search for maximal antidepressant activity in a set of arylpiperazine compounds and maximal pulp yield in a set of eucalyptus wood samples, respectively. In all these cases, the active search yielded results closer to the maximal y-value compared to the classical Kennard-Stone algorithm for object selection.

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