title: Designing a ligand for pharmaceutical purposes.
abstract: BACKGROUND
  Drug approval applications to the FDA have shown a remarkably small increment compared with what was expected. In the last few years several efforts have been made to improve the results of rational drug design approaches and in particular to predict inhibitor-target structure and to evaluate the free energy of binding. Virtual database screening, combined with other computational methods, is one of the most promising methods to overcome this key issue.
  
  
  OBJECTIVE
  It is possible to understand how computational medicinal chemistry is changing, improving from its errors and moving towards becoming a more important tool for drug development.
  
  
  METHODS
  Some of the most recent modeling techniques have been presented and in particular the benefits of combining these techniques are highlighted.
  
  
  CONCLUSIONS
  At present computational chemists can understand the peculiar problems associated with the study of biological systems and on this basis they can choose the right collection of complementary in silico approaches to solve the medicinal chemistry problem in a better manner.
authors.affiliation: University of Padova, Molecular Modeling Section, Department of Pharmaceutical Sciences, Via Marzolo 5, 35131 Padova, Italy +39 049 8275704 ; +39 049 827 5366 ; stefano.moro@unipd.it.
authors.forename: Andrea
authors.initials: A
authors.lastname: Bortolato
authors.forename: Stefano
authors.initials: S
authors.lastname: Moro