Computational modeling absorption

After a series of well-designed experiments, Nilsson proposed a method for simultaneous spectrophotometric quantification of betaxanthins and betacyanins in red beets. Through this method, brownish co-absorbing substances by abstraction of the absorption at 600 nm and also the cross-absorption of betaxanthins and betacyanins was considered. Some follow-up investigations created computer models to implement this quantification method and were found appropriate for unheated samples. ... 

Bergstrom, C. A. S. Computational models to predict aqueous drug solubility, permeability and intestinal absorption. Exp. Opin. Drug Metab. Toxicol. 2005, 1, 513-527. 

We have already met one tool that can be used to investigate the links that exist among data items. When the features of a pattern, such as the infrared absorption spectrum of a sample, and information about the class to which it belongs, such as the presence in the molecule of a particular functional group, are known, feedforward neural networks can create a computational model that allows the class to be predicted from the spectrum. These networks might be effective tools to predict suitable protective glove material from a knowledge of molecular structure, but they cannot be used if the classes to which samples in the database are unknown because, in that case, a conventional neural network cannot be trained. 

The development of combinatorial chemistry and high throughput screening programmes has stimulated efforts to find experimental and computational models to estimate and predict drug absorption, distribution, metabolism and elimination based on drug physicochemical properties. 

Neumann D, Kohlbacher O, Merkwirth C, Lengauer T (2006) A fully computational model for predicting percutaneous drug absorption. J Chem Inf Model 46 424-429. 

Klopman G, Stefan LR, Saiakhov RD (2002) ADME evaluation 2. A computer model for the prediction of intestinal absorption in humans. Eur. J. Pharm. Sci. 17 253-263. 

In Silico ADME Modeling 3 Computational Models to Predict Human Intestinal Absorption Using Sphere Exclusion and kNN QSARMethods. QSAR Combinatorial Science, 5, 653-668. 

Schneider R, Kenig EY, Gorak A. Complex reactive absorption processes model optimization and dynamic column simulation. Proceedings of ESCAPE 11 European Symposium on Computer-Aided Process Engineering, Kolding, Denmark, 2001. 

The granulator with coupled reactive absorption is modeled in such a way that simultaneous computation of the conversion of the component removed from gas and granulates growth is considered. A balance area from the bottom to the top of the fluidized bed, including the apparatus wall, has been considered. The gas fluidizes particles above the air distribution plate, whilst liquid injection is possible from all directions by using either one-component or multi-component nozzles in the... 

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