engleski

Classification of auxin related compounds based on similarity of their molecular interactions fields and logP prediction

The activity of biological compounds is dependent on specific binding to target receptors and ADME (Administration, Distribution, Metabolism and Excretion) properties. A challenge of predicting biological activity is to consider both these types of contributions simultaneously in deriving quantitative models. We present a novel approach to deriving QSAR models combinig similarity analysis of molecular interaction fields (MIFs) and compounds related to the auxin plant growth hormone that we had previously classified on the basis of similarity of their interaction fields alone, and the additional set of about thirty compounds with measured auxin activity. Taking into account the influence of the logP value on biological activity the classification of the auxin related compounds improved and the majority of auxin related compounds were classified in accord with their experimental data.

auxin; logP prediction; molecular interaction field; similarity analysis; 3D QSAR

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