SEARCH

SEARCH BY CITATION

Thumbnail image of graphical abstract

On page 305, José S. Duca and Jason B. Cross review the concept of combining information from electrostatic potential surfaces and nonbonding orbitals to determine the nature and directionality of intermolecular interactions, particularly those that are infrequently exemplified in the protein data bank. They present a different way of thinking about these interactions, generally applicable to other nontraditional and infrequently observed interactions, using the application of molecular modeling and structure-informed design (SID) to drug discovery. Strategies are offered for the incorporation of descriptions of electrostatic potential surfaces and nonbonding orbitals into the drug discovery process.