Canviant la forma de veure els mètodes QSAR: Aplicació de la projecció hiperbòlica a la química mèdica

Lligand-based methods used in medicinal chemistry permit mathematical relationships to be established between mo-lecular structure and the prediction of a property or biological activity (QSPR/QSAR) in the design of drugs with specific char-acteristics. The resulting models are usually defined by a large number of variables, which complicates their graphical represen-tation in Euclidean space. The use of hyperbolic geometry in the definition of space has been found to enable the representationof multidimensional points on a bidimensional space by changing the metric definition (in this case, using Poincaré’s disk mod-el). The projection of multidimensional points is performed by optimising genetic algorithms to find the coordinates whichmaintain intramolecular similarity. This methodology has been applied with other dimensional reduction techniques to identifythe most appropriate variables to be used in the prediction of the subcellular localization of photosensitizers