The entire thrust of industrial drug research is now directed toward the use of predictive methods and strategies to reduce the number of compounds made and tested. Furthermore, these theoretical/computational methods are increasingly part of a general approach to chemical problems. Among non-empirical structure indices, the electrotopological state of atoms in a molecule is a new paradigm, providing a descriptor of intermolecular interactions at submolecular sights that is easy to calculate and information-rich. One of the authors (Hall) has included the E-state in his widely used MOLCONN computer program. Tripos has incorporated this index as an optional module for structure-activity analyses using a new Web-based tool called CHEMenlighten.
- ISBN13 9780124065550
- Publish Date 3 June 1999
- Publish Status Withdrawn
- Out of Print 25 February 2010
- Publish Country US
- Publisher Elsevier Science Publishing Co Inc
- Imprint Academic Press Inc
- Format Hardcover
- Pages 286
- Language English