Supervised pattern recognition in food analysis
LA Berrueta, RM Alonso-Salces, K Héberger - Journal of chromatography A, 2007 - Elsevier
Data analysis has become a fundamental task in analytical chemistry due to the great
quantity of analytical information provided by modern analytical instruments. Supervised …
quantity of analytical information provided by modern analytical instruments. Supervised …
Multivariate statistical analysis methods in QSAR
The emphasis of this review is particularly on multivariate statistical methods currently used
in quantitative structure–activity relationship (QSAR) studies. The mathematical methods for …
in quantitative structure–activity relationship (QSAR) studies. The mathematical methods for …
[HTML][HTML] Optimizing active learning for free energy calculations
Abstract While Relative Binding Free Energy (RBFE) calculations have become a mainstay
in lead optimization programs, the computational expense of performing these calculations …
in lead optimization programs, the computational expense of performing these calculations …
Differentiation of green, white, black, Oolong, and Pu-erh teas according to their free amino acids content
In this paper, the differentiation of green, black, Oolong, white, and Pu-erh teas has been
carried out according to their free amino acid contents. Alanine, arginine, asparagine …
carried out according to their free amino acid contents. Alanine, arginine, asparagine …
[HTML][HTML] ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling
Background Determination of acute toxicity, expressed as median lethal dose (LD 50), is
one of the most important steps in drug discovery pipeline. Because in vivo assays for oral …
one of the most important steps in drug discovery pipeline. Because in vivo assays for oral …
Current modeling methods used in QSAR/QSPR
LC Yee, YC Wei - … modelling of molecular descriptors in QSAR …, 2012 - Wiley Online Library
A drug company has to ensure the quality, safety, and efficacy of a marketed drug by
subjecting the drug to a variety of tests [1]. Therefore, drug development is a time-consuming …
subjecting the drug to a variety of tests [1]. Therefore, drug development is a time-consuming …
Differentiation of 'two Andalusian DO 'fino'wines according to their metal content from ICP-OES by using supervised pattern recognition methods
M Álvarez, IM Moreno, Á Jos, AM Cameán… - Microchemical …, 2007 - Elsevier
The metal content (Ca, Mg, Sr, Ba, K, Na, P, Fe, Al, Mn, Cu and Zn) of several 'fino'wines
belonging to two Andalusian Denomination of Origin (DO) was determined by ICP-OES …
belonging to two Andalusian Denomination of Origin (DO) was determined by ICP-OES …
QSPR Modelling of the Solubility of Drug and Drug‐like Compounds in Supercritical Carbon Dioxide
Quantitative structure–property relationship (QSPR) modeling was investigated to predict
drug and drug‐like compounds solubility in supercritical carbon dioxide. A dataset of 148 …
drug and drug‐like compounds solubility in supercritical carbon dioxide. A dataset of 148 …
Prediction of noninteractive mixture toxicity of organic compounds based on a fuzzy set method
M Mwense, XZ Wang, FV Buontempo… - Journal of chemical …, 2004 - ACS Publications
Current methods for the prediction of mixture toxicity have shown to be valid for mixtures that
conform to some assumptions that were ideally formulated for mixtures comprising …
conform to some assumptions that were ideally formulated for mixtures comprising …
17β-carboxamide steroids–in vitro prediction of human skin permeability and retention using PAMPA technique
V Dobričić, B Marković, K Nikolic, V Savić… - European Journal of …, 2014 - Elsevier
In this paper, twenty-two 17β-carboxamide steroids were synthesized from five
corticosteroids (hydrocortisone, prednisolone, methylprednisolone, dexamethasone and …
corticosteroids (hydrocortisone, prednisolone, methylprednisolone, dexamethasone and …