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.
Recenzii
Nicio recenzie găsită.