title: Nexus between protein-ligand affinity rank-ordering, biophysical approaches, and drug discovery.
abstract: The confluence of computational and biophysical methods to accurately rank-order the binding affinities of small molecules and determine structures of macromolecular complexes is a potentially transformative advance in the work flow of drug discovery. This viewpoint explores the impact that advanced computational methods may have on the efficacy of small molecule drug discovery and optimization, particularly with respect to emerging fragment-based methods.
authors.affiliation: Department of Biochemistry, Carver College of Medicine, and Division of Medicinal and Natural Products Chemistry, College of Pharmacy, University of Iowa , 115 South Grand Avenue, Iowa City, Iowa 52242, United States.
authors.forename: M Ashley
authors.initials: MA
authors.lastname: Spies