Giulia Caron, Maura Vallaro and Giuseppe Ermondi* Pages 5662 - 5667 ( 6 )
The Block Relevance (BR) analysis with its recent implementation in MATLAB is a computational tool that allows deconvoluting the balance of intermolecular interactions governing a given drug discoveryrelated phenomenon described by a QSPR/PLS model. Here we discuss a few applications to show how BR analysis can make faster and more efficient the assessment of the drug-likeness of drug candidates. First, we describe how identifying the best chromatographic system provides reliable log Poct surrogates and log P in apolar environments. Then we focus on permeability and show how BR analysis allows to check the universality of passive permeability among cell types and the identification of the PAMPA method that provides the same picture in terms of balance of intermolecular interactions as cell-based systems.
BR analysis, lipophilicity, permeability, PAMPA, physicochemical descriptors, QSPR.
Department of Molecular Biotechnology and Health Sciences, University of Torino, Quarello 15, 10135, Torino, Department of Molecular Biotechnology and Health Sciences, University of Torino, Quarello 15, 10135, Torino, Department of Molecular Biotechnology and Health Sciences, University of Torino, Quarello 15, 10135, Torino