Gene/Protein Disease Symptom Drug Enzyme Compound
Pivot Concepts:   Target Concepts:
Query: UMLS:C0027960 (mole)
 21,279 document(s) hit in 31,850,051 MEDLINE articles (0.00 seconds)

A quantitative structure-property relationship study is suggested for the prediction of acidity constants of some recently synthesized 9,10-anthraquinone derivatives in binary methanol-water mixtures. Modeling of the acidity constant of the anthraquinones as a function of physicochemical parameters and mole fraction of methanol was established by means of the partial least-squares algorithm based on singular value decomposition (PLS-SVD) and multiple linear regression. The PLS-SVD procedure resulted in a better prediction ability and was found to be insensitive to noneffective descriptors. The classification of anthraquinones by the calculated descriptors was established.
 ...
PMID:Quantitative structure-property relationship study of acidity constants of some 9,10-anthraquinone derivatives using multiple linear regression and partial least-squares procedures. 1896 33