Chemical information computing systems future developments

While many computational chemistry teams in the pharmaceutical industry have developed proprietary software for analyzing the diversity of libraries, many of them have done so using tools supplied by commercial vendors of computational chemistry software (e.g, Barnard Chemical Information, Chemical Design, Daylight Chemical Information Systems, MDL Information Systems, Molecular Simulations, and Tripos). Some vendors emphasize the importance of 3D descriptors, although 2D descriptors seem to work surprisingly well for certain applications. In the future, key issues are likely to... 

Recent developments in the field of sensing airborne chemicals using electrochemical sensors and sensor arrays are reviewed. Such systems detect, Identify, and quantify potential chemical hazards to protect the health and safety of workers and citizens. The application discussed In this review article Is single chemicals at part-per-million levels in air. The sensor system consists of an array of sensors used In four modes of operation, and the data are Interpreted by a computer algorithm. Pattern recognition techniques are being used to understand the information content of the arrays and to focus future experimental work. 

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