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Research of computational models for the determination of pharmacokinetical parameters and implementation in a technological platform
PTQ2018- 010262.
Funding of a Torres Quevedo contract of the Subprograma Estatal de Incorporación, in the framework of the Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020.
The aim of the project is the study and implementation of mathematical QSAR models for the prediction of pharmacokinetical properties of drug and drug candidates, based on the application of grapho-theoretical indexes, to advance in the design of new compounds with an optimal biodisponibility and a good therapeutical efficacy in Alzheimer, cancer and other disorders.
The verification of the quality of the models will be based on the robustness of their prediction, meaning their capacity to predict the pharmacokinetical properties and the therapeutical efficiency of test compounds, not included in the model. The quality criterion will be the maximum determination coefficient between experimental and calculated data.
The implementation of these validated, robust models would allow the user to design new structures, selecting only the best ones for synthesis in the laboratory. In this way, new compounds with optimal properties could be obtained with reduced resources and a minimal economical effort.




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