Chemical information retrieval, extension

Development of a safe and useful drug, which is the ultimate goal of medicinal chemistry, is an extremely complex and costly process. The purpose of medicinal chemical information retrieval is to support this process, to permit rapid and accurate identification of clinically useful compounds with minimal risk, cost, or delay. The types of information required to provide this support are extensive and diverse. The exact types of data needed will be discussed in more detail later, but some generalizations can be made about the way the data must be used. 

Following extensive literature searches, the evidence for the efficacy or limits thereof of water rinsing of chemical skin splashes was reviewed [115,200-202]. Various types of information were retrieved (1) occupational chemical skin injury information collected by or assembled from govermnental or regional sources, (2) bum center/unit data, (3) in vitro and experimental animal data, and (4) case reports, small case series, and epidemiological studies. Notable was the relative paucity of data regarding the efficacy of water rinsing of chemical splashes. 

In the final part the application of concepts from information theory is reviewed. After covering the necessary theoretical background a particular form of the Kullback-Liebler information measure is adopted and employed to define a functional for the investigation of density functions throughout Mendeleev s Table. The evaluation of the constructed functional reveals clear periodic patterns, which are even further improved when the shape function is employed instead of the density functions. These results clearly demonstrate that it is possible to retrieve chemically interesting information from the density function. Moreover the results indicate that the shape function further simplifies the density function without loosing essential information. The latter point of view is extensively treated in [64], where the authors elaborately discuss information carriers such as the wave function, the reduced density matrix, the electron density function and the shape function. 

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