Application of Bioinformatics Principles for Target Evaluation

In order to reduce time spent during the lead optimization phase of a drug discovery project, many researchers have attempted to incorporate computerized modeling approaches as part of their program. Various software tools have been developed in support of this pursuit. Molecular modeling, which attempts to produce an electronic representation for the structure of a molecule of interest, and docking, which attempts to discover which molecules are likely to bind to one another, are two approaches that have been used successfully. Although these approaches have worked best with static molecules, recently new tools have been developed to aid in working with more challenging targets, such as antibodies designed to interfere with the function of many cell surface receptors such as G protein-coupled receptors (GPCRs).