Challenges and Opportunities
Computer-aided drug design succeeds when placed in an iterative paradigm with collaborating scientists positioned to validate hits in detailed in vitro pharmacological testing or test drug efficacy in established models of infectious disease pathogenesis. Target proteins of interest include enzymes and ligand binding proteins including antibody molecules. Importantly, a substrate may be attracted to the active site of an enzyme by electrostatic interactions, and the atoms within an enzyme move to participate in the catalytic transformation of a bound substrate. New methods to model the dynamic events in fluid environments allow the rational design of new drugs that bind strongest to their receptors.