Informatic processes

The informatics process requires the integration and analysis of datasets in the public domain as well as from proprietary data sources that represent the intellectual property of the research organization. Public flat-file biology data are often curated and delivered from a number of public ftp sites. This information is released periodically, and any private storage of this information must be kept up to date with the public data as they are released. In addition, these data may be available in a variety of physical formats, such as flat file, Extensible Markup Language (XML), and relational. Software systems must support the ability to keep proprietary information physically separate to facilitate both the periodic update of public data and the integrity and security of private intellectual property. 

This chapter has provided an overview of the main issues for computing and computational methods to support this work. For the past decade or so, the main limitations that have emerged are not in the amount or type of computational hardware that is available. The real issues are in providing a computational environment for informatics support and streamlining of the calculations. It is here that major efforts are still required to ensure effective integration of the methods and data generated into the drug discovery process. 

We need to transition from quasi-computerized methods, in which the different elements of the analytical process are treated as discrete, paper report tasks, to a comprehensive informatics approach, in which the entire data collection and analysis is considered as a single reusable, extensible, auditable, and reproducible system. Informatics can be defined as the science of storing, manipulating, analyzing, and visualizing information using computer systems. [3]... 

Starting in the 1950s, electrochemical principles have been employed in the development of new technical means for the acquisihon, measurement, storage, transformation, and transfer of various types of informahon. By now many electrochemical devices have been developed for such purposes and are used to build automated systems for the control of production processes, for the automation of geophysical observations and measurements, and for many other purposes. This field, intermediate between electrochemistry, informatics, and electronics, is also known as chemotronics. 

Drug information skills coupled with the processes and technology offered by informatics are part of the solution to mastering information overload and maintaining the knowledge system that improves patient care outcomes. 

The discipline of informatics can loosely be defined as the science of information and is invariably coupled with both the engineering of information systems and the practice of information processing. For our purposes, this defines the scope of what polymer informatics should be and therefore also the scope of this contribution. 

While considerable progress has been made in the area of small molecule informatics over the past several decades, any effort in the field of polymers has been timid at best and there is considerable scope for development. The main reason for the virtual non-existence of polymer informatics is the complex nature of polymers. This review will therefore start with an examination of the particular informatics challenges posed by polymers, in particular in the area of polymer representation and will also discuss some of the peculiarities of polymer information ( the science of information ). It will look at information systems for polymers ( engineering of information systems ) and a final section will review attempts to develop structure-property relationships for polymers ( practice of information processing ). The modeling of polymers either on the molecular - or meso-level - is outside the scope of this review. 

Psychopharmaceuticals exert their intended effects in the central nervous system (CNS), where they primarily affect those processes that are involved in the transmission of informat ion between nerve cells. All these drugs act via one or several mechanisms that are thought to be impaired or functioning suboptimally in patients with mental disturbances. Such malfunctioning may... 

Molecular programming points to a molecular information science, molecular informatics and semiochemistry (see Section 8.5) involving information and signal processing and communication at the molecular and supramolecular levels (see also Section 2.1). The design of molecular information dependent, instructed and functional self-organizing systems reveals new horizons in supramolecular chemistry. 

A domain object model is a model that describes key domain concepts and their relationships. Many of these concepts come from tangible objects in the real world of the problem domain. In the chemical informatics space, these are the objects that chemists are dealing with on a daily basis, such as compounds, structures, notebooks, and libraries. The domain analysis model being presented here focuses on those objects that are involved in the compound registration process. 

Moreover, automation, miniaturization and informatics have facilitated the process known as "high through-put screening," which permits millions of assays per month. 

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