Recent trends in computer-aided drug discovery.
The field of computer-aided drug design and discovery is experiencing one of the most exciting periods in its history. The changes have been brought about by an extraordinarily rapid expansion in molecular and biomolecular database technology, which have dramatically altered the way we store, process and exploit molecular information to establish a relationship between chemical structure and biological action. Modern approaches to drug design and discovery are characterized by computational tool integration, an increasing role for bioinformatics and a paradigm shift from the design of high-affinity ligands to the discovery of drug-like molecules with optimal ADME (absorption, distribution, metabolism, excretion) and toxicity properties. This review briefly summarizes recent and developing trends in the field that concur with advances in chemo- and bioinformatics.
Tropsha
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Laboratory for Molecular Modeling, School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599, USA. alex_tropsha@unc.edu