Approximate molecular electrostatic potential computations: Applications to quantitative structure-activity relationshipsстатья
Информация о цитировании статьи получена из
Scopus,
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Two new methods for calculating molecular electrostatic potentials are considered, taking into account QSAR requirements. The first of these is based on quantum chemical approximations; the other uses the topology of molecules. A program for displaying potential contour maps generated by various methods is presented. Examples of the successful use of these methods are given.