| Literature DB >> 15032533 |
Alan R Katritzky1, Dan C Fara, Hongfang Yang, Mati Karelson, Takahiro Suzuki, Vitaly P Solov'ev, Alexandre Varnek.
Abstract
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 is concluded that a combination of the two approaches has much promise from a practical viewpoint.Entities:
Mesh：
Substances：
Year: 2004 PMID： 15032533 DOI： 10.1021/ci034190j
Source DB: PubMed Journal: J Chem Inf Comput Sci ISSN： 0095-2338