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Keywords:

  • X-ray crystal structures;
  • intermolecular interactions;
  • SID;
  • halogen bonding;
  • drug discovery

This review focuses on the application of molecular modeling and structure-informed design (SID) to drug discovery. Routine utilization of quantum mechanical techniques allows generation of SID hypotheses, based on first principles. The authors introduce 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. © 2013 Wiley Periodicals, Inc.