Saliner, Ana Gallegos published the artcileMolecular Quantum Similarity Analysis of Estrogenic Activity, Formula: C15H14O3, the publication is Journal of Chemical Information and Computer Sciences (2003), 43(4), 1166-1176, database is CAplus and MEDLINE.
The main objective of this study was to evaluate the capability of 120 aromatic chems. to bind to the human alpha estrogen receptor (hERα) by the use of quantum similarity methods. The exptl. data were segregated into two categories, i.e., those compounds with and without estrogenicity activity (active and inactive). To identify potential ligands, semiquant. structure-activity relationships were developed for the complete set correlating the presence or lack of binding affinity to the estrogen receptor with structural features of the mols. The structure-activity relationships were based upon mol. similarity indexes, which implicitly contain information related to changes in the electron distributions of the mols., along with indicator variables, accounting for several structural features. In addition, the whole set was split into several chem. classes for modeling purposes. Models were validated by dividing the complete set into several training and test sets to allow for external predictions to be made.
Journal of Chemical Information and Computer Sciences published new progress about 50670-76-3. 50670-76-3 belongs to esters-buliding-blocks, auxiliary class Benzene,Phenol,Ester, name is Ethyl 4′-hydroxy-[1,1′-biphenyl]-4-carboxylate, and the molecular formula is C15H14O3, Formula: C15H14O3.
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https://en.wikipedia.org/wiki/Ester,
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