Partition coefficients

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Master's thesis of Applied Science: The Synthesis and antimicrobial activity of nitropropenyl arenes and related compounds

This history of antimicrobials is marked with impressive discoveries, the majority of which have their origin in natural products. However in this work, the antimicrobial activity of β- nitrostyrenes and related compounds of synthetic origin is reviewed and investigated with a particular focus on the influence of fluorine functionality. Various fluorinated β-methyl-β-nitrostyrene compounds were prepared, their minimum inhibition concentration in cultures of Gram positive, Gram negative and a fungus and their lipophilicity was determined.

133p runthenight05 01-03-2023 5 3 Download

Using a combination of theoretical descriptors and a neural network to predict the activity of a set of N-alkyl-n-acyl- -aminoamide derivatives

A back -propagation artificial neural net has been trained to estimate the activity values of a set of 18 N-alkyl-N-acyl- -aminoamide derivatives from the results of molecular mechanics and RHF/PM3/SCF MO semi-empirical calculations. The input descriptors include molecular properties such as the partition coefficient P, 3d structure dependent parameters, charge dependent parameters, and topological descriptors.

7p uocvongxua10 18-09-2015 33 4 Download