Three dimensional similarity of melecules with biological interest on the basis of molecular interaction potentials

Dirixida por:
  1. Jordi Villà Freixa Director
  2. Ferran Sanz Carreras Co-director

Universidade de defensa: Universitat Pompeu Fabra

Fecha de defensa: 02 de outubro de 2006

  1. Leonardo Pardo Carrasco Presidente/a
  2. Manuel Pastor Maeso Secretario/a
  3. Núria Boada Centeno Vogal
  4. Jesús Rodríguez Otero Vogal
  5. Mireia García Viloca Vogal

Tipo: Tese

Teseo: 138855 DIALNET lock_openTDX editor


One of the most promising areas in biomedical and pharmaceutical research is computer assisted molecular design, which tries to stablish relationships between physicochemical properties and biological activity. The success of these techniques depends critically on the quality of the molecular description. In this sense, methodologies based on molecular interaction potentials (MIP) are useful tools for the comparison of compounds displaying related biological behaviours. This project aims to develop tools to compare 'molecules based on the characterization 'of their MIPs. To this end, the molecular similarity program MIPSim has been further developed and applied to different biological problems. This thesis consists on four scientific studies showing the use of MIPSim for molecular alignment, enzymatic catalysis, ligand-protein docking and 3D-QSAR analyses.