Applying linear and non-linear methods for parallel prediction of volume of distribution and fraction of unbound drug.

ABSTRACT: Volume of distribution and fraction unbound are two key parameters in pharmacokinetics. The fraction unbound describes the portion of free drug in plasma that may extravasate, while volume of distribution describes the tissue access and binding of a drug. Reliable in silico predictions of these pharmacokinetic parameters would benefit the early stages of drug discovery, as experimental measuring is not feasible for screening purposes. We have applied linear and nonlinear multivariate approaches to predict these parameters: linear partial least square regression and non-linear recursive partitioning classification. The volume of distribution and fraction of unbound drug in plasma are predicted in parallel within the model, since the two are expected to be affected by similar physicochemical

SUBMITTER: del Amo EM 

PROVIDER: S-EPMC3792104 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature