Interactions of Indole Derivatives with β-Cyclodextrin: A Quantitative Structure-Property Relationship Study
نویسندگان
چکیده
منابع مشابه
Quantitative Structure-Property Relationship Modeling of beta-Cyclodextrin Complexation Free Energies
CODESSA-PRO was used to model binding energies for 1:1 complexation systems between 218 organic guest molecules and beta-cyclodextrin, using a seven-parameter equation with R2 = 0.796 and Rcv2 = 0.779. Fragment-based TRAIL calculations gave a better fit with R2 = 0.943 and Rcv2 = 0.848 for 195 data points in the database. The advantages and disadvantages of each approach are discussed, and it i...
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ژورنال
عنوان ژورنال: PLOS ONE
سال: 2016
ISSN: 1932-6203
DOI: 10.1371/journal.pone.0154339