Structural Bioinformatics in the Discovery of Novel Drugs

There have been extensive advancements in structural genomics during the last years, especially after the sequencing of the human genome. With the augment of computational power, the in silico systems afford detailed insights into the structure-function relationships (SFR). The in silico analysis includes, prediction, virtual-engineering and modeling of mechanism, stability, specificity, and protein-protein and protein-drug (small molecule ligands) interactions as well as screening of drug candidates, both in silico and in vitro . During the last two decades, in the post-genomic era, the number of sequence-known proteins has increased rapidly. Several of these are possible “ druggable ” targets. A large number of recent methods and tools for the structural bioinformatics and computational chemistry have been published which provide the means to exploit the wealth of new informatics in drug discovery approaches. Not surprisingly, the biopharmaceutical industry has been quick to recognize the benefits of these new maturities and starting to accept them. In this review, some of the recent methods discussed briefly concerning their aspects of docking, virtual screening and virtual library design in drug discovery.