Quantitative Structure-Property Relationship Modeling of beta-Cyclodextrin Complexation Free Energiesстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 3 декабря 2017 г.
Аннотация:CODESSA-PRO was used to model binding energies for 1:1 complexation systems between 218 organic
guest molecules and bets-cyclodextrin, using a seven-parameter equation with R2 = 0.796 and R2cv = 0.779. Fragment-based TRAIL calculations gave a better fit with R2 = 0.943 and R2cv = 0.848 for 195 data points in the database. The advantages and disadvantages of each approach are discussed, and it is concluded that a combination of the two approaches has much promise from a practical viewpoint.