The evolving role of information technology in the drug discovery process

Abstract

Information technologies for chemical structure prediction, heterogeneous database access, pattern discovery, and systems and molecular modeling have evolved to become core components of the modern drug discovery process. As this evolution continues, the balance between in silico modeling and 'wet' chemistry will continue to shift and it might eventually be possible to step through the discovery pipeline without the aid of traditional laboratory techniques. Rapid advances in the industrialization of gene sequencing combined with databases of protein sequence and structure have created a target-rich but lead-poor environment. During the next decade, newer information technologies that facilitate the molecular modeling of drug-target interactions are likely to shift this balance towards molecular-based personalized medicine -- the ultimate goal of the drug discovery process.