Modeling and prediction by using WHIM descriptors in QSAR studies: submitochondrial particles (SMP) as toxicity blosensors of chlorophenols

Abstract New 3-dimensional molecular indices (WHIM descriptors) contain information about the whole molecular structure in terms of size, shape, symmetry and atom distribution. These indices are calculated from (x,y,z)-coordinates of a molecule within different weighting schemes in a straightforward manner and represent a very general approach to describe molecules in a unitary conceptual framework. The obtained models confirm the high modeling power of the WHIM descriptors. In this work WHIM descriptors are used for modeling chlorophenols toxicity measured by other not previously considered biosensors. In particular, the attention is stressed on submitochondral particles (SMP) as toxicity biosensors recently proposed and their relationships with other biosensors are further investigated.

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