Changing the way of viewing QSAR methods: the application of hyperbolic projection in medicinal chemistry Authors Roger Estrada Universitat Ramon Llull. IQS School of Engineering Santi Nonell Universitat Ramon Llull. IQS School of Engineering Jordi Teixidó Universitat Ramon Llull. IQS School of Engineering Keywords: Hyperbolic geometry, Poincaré’s disk model, multidimensional spaces, QSPR, QSAR, photodynamic therapy. Abstract Lligand-based methods used in medicinal chemistry permit mathematical relationships to be established between molecular structure and the prediction of a property or biological activity (QSPR/QSAR) in the design of drugs with specific characteristics. The resulting models are usually defined by a large number of variables, which complicates their graphical representation in Euclidean space. The use of hyperbolic geometry in the definition of space has been found to enable the representation of multidimensional points on a bidimensional space by changing the metric definition (in this case, using Poincaré’s disk model). The projection of multidimensional points is performed by optimising genetic algorithms to find the coordinates which maintain intramolecular similarity. This methodology has been applied with other dimensional reduction techniques to identify the most appropriate variables to be used in the prediction of the subcellular localization of photosensitizers.Keywords: Hyperbolic geometry, Poincaré’s disk model, multidimensional spaces, QSPR, QSAR, photodynamic therapy. Downloads Download data is not yet available. Author Biography Roger Estrada, Universitat Ramon Llull. IQS School of Engineering Universitat Ramon Llull. IQS School of Engineering Downloads PDF (Català) Issue No. 11 (2012) Section Articles License The intellectual property of articles belongs to the respective authors. On submitting articles for publication to the journal Revista de la Societat Catalana de Química, authors accept the following terms:Authors assign to Catalan Society of Chemistry (a subsidiary of Institut d’Estudis Catalans) the rights of reproduction, communication to the public and distribution of the articles submitted for publication to Revista de la Societat Catalana de Química.Authors answer to Catalan Society of Chemistry for the authorship and originality of submitted articles.Authors are responsible for obtaining permission for the reproduction of all graphic material included in articles.Catalan Society of Chemistry declines all liability for the possible infringement of intellectual property rights by authors.The contents published in the journal, unless otherwise stated in the text or in the graphic material, are subject to a Creative Commons Attribution-NonCommercial-NoDerivs (by-nc-nd) 3.0 Spain licence, the complete text of which may be found at http://creativecommons.org/licenses/by-nc-nd/3.0/es/deed.en. Consequently, the general public is authorised to reproduce, distribute and communicate the work, provided that its authorship and the body publishing it are acknowledged, and that no commercial use and no derivative works are made of it.The journal is not responsible for the ideas and opinions expressed by the authors of the published articles.
