title: QSAR methods for the discovery of new inflammatory bowel disease drugs.
abstract: BACKGROUND
  Inflammatory bowel disease (IBD) represents an important class of chronic gastrointestinal tract disease. And although there are already several useful treatments to reduce and control the symptoms, there is still no cure. One drug discovery technique used is the computer-aided (in silico) discovery approach which has largely demonstrated efficacy. Computational techniques, when used in combination with traditional drug discovery methodology, greatly increase the chance of drug discovery in a sustainable and economical fashion.
  
  
  METHODS
  This review aims to provide the most recent and important advances of in silico IBD drug discovery. While this review is mainly focused on QSAR methods, especially those based on molecular topology (MT), additional topics, such as docking or comparative field analysis are also addressed.
  
  
  CONCLUSIONS
  IBD is a worldwide growing health concern that can only be currently treated in symptomatic and palliative way; thus, the search for new drugs is imperative. Computer-aided methods, which focus on the drug-receptor interaction, are essential tool in this regard. It is noted, however that a major problem is that although there are many known receptors associated with IBD, none of these have yet been found essential. The use of other approaches, including QSAR methodology, is certainly a complementary and attractive alternative; especially QSAR methods based on MT, which has proven successful in other drug discovery.
authors.affiliation: University of Valencia, Faculty of Pharmacy, Department of Physical Chemistry, Molecular Connectivity and Drug Design Research Unit, Avda. V.A. Estellés, s/n, 46100 Burjassot, Valencia, Spain. ramon.garcia@uv.es
authors.forename: Ramón
authors.initials: R
authors.lastname: García-Domenech
authors.forename: María
authors.initials: M
authors.lastname: Gálvez-Llompart
authors.forename: Riccardo
authors.initials: R
authors.lastname: Zanni
authors.forename: María C
authors.initials: MC
authors.lastname: Recio
authors.forename: Jorge
authors.initials: J
authors.lastname: Gálvez
mesh_terms: D017076:Computer-Aided Design; D055808:Drug Discovery; D006801:Humans; D015212:Inflammatory Bowel Diseases / Q000188:drug therapy*; D021281:Quantitative Structure-Activity Relationship