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Chemical space: challenges and opportunities at the border of chemistry, mathematics and computer sciences
Chemical space: challenges and opportunities at the border of chemistry, mathematics and computer sciences
Coloquio de Matemáticas Aplicadas Resumen Modelling the evolution of the chemical space, spanned by all chemicals and reactions reported in the literature, requires the development of mathematical and computational frameworks that encode the dynamics of the entire network linking chemicals through chemical reactions. In this presentation, I will explore some of the current computational ontologies for chemistry, their importance and shortcomings, and the need for a […]