In Silico ADME Predictions using Quantitative Structure Pharmacokinetic Relationships. Part I: Fundamental Aspects

Abstract: The use of in silico approaches for successful prediction of pharmacokinetic properties of compounds during new drug discovery has been increasing exponentially. These techniques not only shorten the research-to-market cycle, but also eliminate the squandered effort in pharmaceutical R & D, thereby reducing the cost of drug development. These in silico models, for the prognosis of absorption, distribution, metabolism and excretion (ADME), are invariably based upon the implementation of quantitative structure pharmacokinetic relationship (QSPR) techniques. The information on diverse aspects of multivariate QSPR, however, lies scattered in diverse journals and books. The objective of this three-part article, therefore, is to furnish a broad overview of the key precepts of QSPR and the subsequent advances. Part one encompasses the rudimentary background, aims and merits of QSPR studies, its literature inquest and pharmacokinetic parameters used for construction of a QSPR. Part two would subsequently embark upon various structural descriptors required for construction of a QSPR. Part three would explain multivariate statistical and non-statistical techniques, software support and updated literature survey on various QSPR studies, as reported in man and animals.

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