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Antiallergic Activity of Substituted Benzamides:Characterization,Estimation and Prediction
Molecular Descriptors Family on Structure-Activity Relationships (MDF-SAR) Substituted N 4-methoxyphenyl benzamides Antiallergic activity Multiple linear regression (MLR)
2015/7/29
Antiallergic activity of twenty-three substituted N 4-methoxyphenyl benzamides was model by the use of an original methodology. After sketching out the compounds structure and creating the file with t...
Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
derivative discontinuity Prediction density functional theory electrostatic description correlation potential
2011/8/5
Abstract: We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by...
Rapid Temperature-Programmed Separation and Retention Prediction on a Novel Packed-Capillary Column in Gas Chromatography
Temperature-Programmed Separation Retention Prediction Novel Packed-Capillary Column
2010/9/13
Novel packed-capillary columns for gas chromatography were developed with a thin-wall stainless-steel capillary of 1.0 mm i.d.; and rapid temperature-programmed separations have been carried out after...
Prediction of Acidity Constants of Thiazolidine-4-carboxylic Acid Derivatives Using Ab Initio and Genetic Algorithm-partial Least Squares
Ab initio partial least squares genetic algorithm acidity constant thiazolidine-4-carboxylic acid
2010/4/19
A quantitative structure-property relationship study is suggested for the prediction of the acidity constants of some thiazolidine-4-carboxylic acid derivatives in aqueous solution. Ab initio theory w...