Medicinal chemical information

W. Jeffrey Howe, Margaret M. Milne, and Ann F. Pennell, Retrieval of Medicinal Chemical Information, in ACS Symposium Series 84, American Chemical Society, Washington, DC, 1978. 

William Deen I d like to emphasize a point that came up in Clark s remarks and Channing s remarks. That is, the exchange of information between chemical engineering and medicine or the life sciences is in both directions. Several examples were cited of how we can affect medical practice... 

SPQR can be used to provide mechanistic information about chemical and enzymatic reactions. They are useful in the prediction of chemical reactivities and properties, of physical properties and of biological activities. This has led to their very extensive use in the design of medicinal drugs and pesticides. This involves not only maximization of activity and minimization of side effects, but desirable properties such as improved solubility, longer shelf life and controlled release. They have also become an important method in environmental science, where they can be used to predict toxicities and other properties of environmental interest. Finally, SPQR provide an effective, efficient and convenient method for storing the experimental results of studies on the variation of measured properties as a function of structural change. 

The technical information department of the research and development division of a manufacturer of fine chemicals has many interesting problems in searching for information in the medicinal chemical literature and that of pertinent and allied fields. Three such representative problems have been selected for presentation. 

Richman, Sidney et al, in Retrieval of Medicinal Chemical Information, ACS Symposium Series, (1978). 

In view of the many applications in the fields of separation, purification, biology, medicine, chemical industry, catalysis, information, environment, energy, and advanced composite materials, it is believed that mesoporous materials will play more important roles in the 21st century as an increasing number of mesoporous materials with advanced functions are designed and synthesized. 

Progress in chemometrics has made a number of new statistical techniques available, which are increasingly being used. This concerns both new supervised and unsupervised (or pattern recognition ) techniques. Chemometrics was dehned about 25 years ago as the chemical discipline which uses mathematical, statistical and related techniques to design optimal measurement procedures and experiments, and to extract maximum relevant information from chemical data. The science of chemometrics has been developed to promote applications of statistics in analytical, organic and medicinal chemistry. 

French patents as a source of information for chemical literature research have undoubtedly been the source of many a headache, if one can judge from the exasperated comments of Worischek 57) and Fleischer 27) nor can any encouragement be offered at this time. French patents list no claims, but provide resumes which summarize their contents. Their only function is to establish a priority date for use in French courts in case of litigation. There is no formal examining procedure, and duplication of patents is not uncommon. Pharmaceutical compositions or medicines cannot be patented under French law, but the processes for manufacturing them are patentable. French patents do not extend to French Morocco, Tunis, Syria, or Lebanon which have separate patent systems. They do, however, extend to the other French colonies. 

The identification of chemical features that cause compounds to be either selective or promiscuous is essential for predictive safety pharmacology methods to inform medicinal chemistry decisions. Therefore an analysis using Bayesian models along with ECFP descriptors was used. By using the compound annotation from the previous step, a multicategory Bayes model can be trained. The protocol is as follows ... 

Some Information Regarding Chemical Safety Both in Occupational and Environmental Medicine in China... 

Early warning detection and monitoring A sensor is a device that gives information about the presence or absence of a component of interest. The advantage of sensors is that the sensor measures continuously with the same device. Therefore, the measurements are reliable. This is essential for determinations in the domain of medicinal, chemical, and production industries. Sensors are cost-effective and innovative for analysis of water at point locations. 

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