Principal component analysis of agrochemical fungicides as strategy for molecular target selection

MARÍA LILIANA MIRANDA SANGUINO; ARROYO MAÑEZ, PAU; VICTORIA RICHMOND; MARCELO JAVIER OTERO

Ciudad de México

Conferencia; LatinXChem2021; 2021

LatinXchem.org

In the seek of novel fungicides, we started a cheminformatic study based on those compounds reported by the Fungicide Resistance Action Committee (FRAC). Chemical space of this molecules was defined using 19 structural and physicochemical descriptors. Principal Components Analysis (PCA) and proper descriptors selection allowed the separation of some sets according to their known molecular targets. We propose this strategy as a virtual screening tool of databases before docking and MD.