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Development and validation of algorithm for search of bioactive conformations using three-dimensional grind and grind-2 descriptors, with application in 3d-qsar and virtual screening to design new anti-cancer agents

Grant number: 09/06358-9
Support type:Scholarships abroad - New Frontiers
Effective date (Start): April 10, 2010
Effective date (End): November 10, 2010
Field of knowledge:Biological Sciences - Biophysics - Molecular Biophysics
Principal Investigator:Carlos Henrique Tomich de Paula da Silva
Grantee:Carlos Henrique Tomich de Paula da Silva
Host: Ferran Sanz
Home Institution: Faculdade de Ciências Farmacêuticas de Ribeirão Preto (FCFRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil
Local de pesquisa : Universitat Pompeu Fabra (UPF), Spain  

Abstract

In this project, it is proposed the development and validation of an algorithm for finding bioactive conformations using GRIND and GRIND-2 descriptors, which will allow 3D-QSAR models based on conformations of maximum similarity of a series of compounds, with high chemical information and high predictive power, independent of the degree of freedom, in a semi-automated, fast and reliable process, as well as virtual screenings of high efficiency. The algorithm will be tested/validated with models of 3D-QSAR and virtual screenings using a database of compounds with anticancer activity for different therapeutic targets, which was developed in the GRIB/IMIM-UPF and is inserted in a project funded by the European Community (CancerGrid). This is a pioneer and more robust approach of two main methodologies currently used in Computational medicinal chemistry, innovator and vanguard contents. Once refined, the new algorithm will be implemented in new versions of the software Almond. There will be collaboration with the Professor Joaquin Campos Rosa, of the Faculty of Pharmacy of Granada, Spain, to coordinate the synthesis of the compounds proposed. (AU)