Advances and Applications in Bioinformatics and Chemistry
Open access peer-reviewed scientific and medical journals.
Dove Medical Press is now a member of the Open Access Initiative
An Author's Guide
A guide to help authors get their paper published.
Support Open Access and Dove Press
Promotional Article Monitoring - further details
Favored Author Program
Real benefits for authors, including fast-track processing of papers.
Computer applications for prediction of protein–protein interactions and rational drug design
(10992) Total Article Views
Authors: Solène Grosdidier, Max Totrov, Juan Fernández-Recio
Published Date November 2009
Volume 2009:2 Pages 101 - 123
Solène Grosdidier1, Max Totrov2, Juan Fernández-Recio1
1Life Sciences Department, Barcelona Supercomputing Center, Barcelona, Spain; 2Molsoft LLC, La Jolla, CA, USA
Abstract: In recent years, protein–protein interactions are becoming the object of increasing attention in many different fields, such as structural biology, molecular biology, systems biology, and drug discovery. From a structural biology perspective, it would be desirable to integrate current efforts into the structural proteomics programs. Given that experimental determination of many protein–protein complex structures is highly challenging, and in the context of current high-performance computational capabilities, different computer tools are being developed to help in this task. Among them, computational docking aims to predict the structure of a protein–protein complex starting from the atomic coordinates of its individual components, and in recent years, a growing number of docking approaches are being reported with increased predictive capabilities. The improvement of speed and accuracy of these docking methods, together with the modeling of the interaction networks that regulate the most critical processes in a living organism, will be essential for computational proteomics. The ultimate goal is the rational design of drugs capable of specifically inhibiting or modifying protein–protein interactions of therapeutic significance. While rational design of protein–protein interaction inhibitors is at its very early stage, the first results are promising.
Keywords: protein–protein interactions, drug design, protein docking, structural prediction, virtual ligand screening, hot-spots
Cannotea Citeulike Del.icio.us Facebook LinkedIn Twitter
Other articles by Dr Juan Fernández-Recio
Readers of this article also read:
"I was impressed at the rapidity of publication from submission to final acceptance." Dr Edwin Thrower, PhD, Yale University.
- Evolution of a domain conserved in microtubule-associated proteins of eukaryotes
- Overview of the LDL receptor: relevance to cholesterol metabolism and future approaches for the treatment of coronary heart disease
- Is gene activity in plant cells affected by UMTS-irradiation? A whole genome approach
- Discrimination between biological interfaces and crystal-packing contacts