Analítica visual aplicada al diseño de nuevos fármacos

[EN]Currently a lot of data so fast that in practice that , beyond store , you can not recover , transport , analyze and above extract useful information for end users is generated. This phenomenon known as Big Data, is the new challenge they face daily users and different areas ranging from social networks , education, science , economy, safety , chemistry , biology, etc. . Two of these areas are bioinformatics and chemoinformatics , where there has been a big change in the way we design and develop drugs. The availability of a large number of three-dimensional structures of biological macromolecules , de facto or potential drug targets has allowed the design of drugs based on the structure of the target is incorporated fully into the arsenal of tools used. Among the computational methods available, the docking and virtual screening methods are most commonly used screening compounds in the search for new bioactive molecules. These methods generate a large amount of information at each stage of the design. Visual analytics through interactive displays , face the enormous challenge of extracting , analyzing and presenting information in a simple manner to the chemical . Moreover, visual analytics can be a cornerstone in the development of drugs . In this thesis , this opportunity is exploited through the development of a tool to analyze docking results and facilitate the discovery of areas of improvement for future docking experiments . Using different visualizations linked to a three-dimensional molecular display , you may submit relevant information to the chemist to help you in making decisions. To achieve this objective , the implementation of clustering algorithms that help reduce the huge amount of data , so that the presentation of information in a simple and configurable way possible was necessary . Furthermore, it should be noted that correcting weaknesses docking results is achieved using the Autodock program as if it were a tool to search for pharmacophores , resulting in a significant acceleration of the design process drugs .

Author

• García Pérez, Carlos Armando

• Academic dissertations
• Computer Aided Design
• Tesis y disertaciones académicas
• Universidad de Salamanca (España)
• Diseño con ayuda de ordenador

Identifier

hdl:10366/122961

OAI identifier oai:identifier

oai:gredos.usal.es:10366/122961