Abstract: The use of in silico approaches for successful prediction of pharmacokinetic properties of compounds during new drug discovery has been increasing exponentially. 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. Part one of this three-part review described the aims, merits and pitfalls of QSPR studies, literature inquest and pharmacokinetic parameters used for construction of a QSPR1. Part two in the current manuscript explains the various structural parameters (descriptors) required for construction of a QSPR. Part three would subsequently embark upon various multivariate statistical and non-statistical techniques, software support and updated literature reports on various QSPR studies, as reported in man and animals.
Structural Parameters (Descriptors) Required for QSPR Construction
A critical step in any QSPR study is the description of molecular structure by appropriate physicochemical parameters. A large number of molecular descriptors have been reported and evaluated, the most important being lipophilic, steric, electronic, electrostatic constitutional, topological, geometrical, quantum-chemical and polarizability.2 Some of the descriptors under various categories are listed in Box 1. |
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