Quantum mechanical approaches to structurally informed design
Article first published online: 7 OCT 2013
Copyright © 2013 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Volume 114, Issue 5, pages 305–313, 5 March 2014
How to Cite
How to cite this article: Int. J. Quantum Chem. 2014, 114, 305–313. DOI: 10.1002/qua.24561, .
- Issue published online: 20 JAN 2014
- Article first published online: 7 OCT 2013
- Manuscript Accepted: 18 SEP 2013
- Manuscript Revised: 16 SEP 2013
- Manuscript Received: 28 JUL 2013
- X-ray crystal structures;
- intermolecular interactions;
- 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.