Automatic descriptor selection algorithm

One of the problems when applying classical QSAR techniques is the right choice of the method and the descriptor combination. In principle, two general approaches might be undertaken to overcome this issue, which normally is pursued on a trial and error basis. One is to automatically combine feature selection algorithms with classification and regression tools and the other is to combinatorially explore the descriptor/method space. The latter was recently introduced by the group of Tropsha (combinatorial QSAR) [47]. 

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