UMYMFOR 05516
UNIDAD DE MICROANALISIS Y METODOS FISICOS EN QUIMICA ORGANICA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Principal Component Analysis of Agrochemical fungicides as strategy for molecular target selection
Autor/es:
MIRANDA SANGUINO, LILIANA; OTERO, MARCELO JAVIER; RICHMOND VICTORIA; ARROYO MAÑEZ, PAU
Reunión:
Conferencia; Congreso de Química en Twitter LatinXChem; 2021
Resumen:
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 to group of some antifungal compounds according to their molecular targets. We propose this strategy as a virtual screening tool of databases before docking and MD.
