BR ANALYSIS: A TOOL TO UNRAVEL MOLECULAR INTERACTIONS BALANCE

Recently we described the Block Relevance (BR) analysis, a new tool that facilitates the mechanistic interpretation of QSAR and QSPR models based on Partial Least Squares (PLS) algorithms and VolSurf+ (VS+) descriptors. [1, 2] Briefly, BR analysis allows a user friendly interpretation of PLS models by organizing the VS+ descriptors into six blocks (Size, Water, DRY, N1, O, and Others) of straightforward significance. An example of the BR analysis graphical output is shown in Figure 1A, whereas the blocks legends are given in Figure 1B. In a very simplistic way, BR analysis gives the relevance of each block to the PLS model. [3] Here, we present some applications of BR analysis to unravel the balance of intermolecular interactions governing descriptors implemented in drug discovery strategies.