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.

BR ANALYSIS: A TOOL TO UNRAVEL MOLECULAR INTERACTIONS BALANCE

ERMONDI, Giuseppe;VALLARO, Maura;CARON, Giulia
2016

Abstract

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.
21st EuroQSAR. Where Molecular Simulations Meet Drug Discovery
Verona - ITALY
4-8 Settembre
21st EuroQSAR. Where Molecular Simulations Meet Drug Discovery. Abstract Book
158
158
Drug Discovery, BR Analysis, QSAR, Molecular Interactions, Volsurf, MIFs
Ermondi, Giuseppe; Vallaro, Maura; Caron, Giulia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2318/1644533
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