Informatics, development

Bioinformatics requires people. It always has, and probably always will. To expect informatics to behave differently from experimental science is, at best, hopeful and overly optimistic and, at worse, naive or disingenuous. Experimental science is becoming ever more reliant on instrumental analysis and robotics, yet people are still required to troubleshoot and to make sense of the results. Much the same holds for bioinformatics We can devolve work that is routine to automation—scanning genomes, etc.— but people are still needed to ensure such automation works and to assess the results. New methods need to be developed and their results used and applied. There is... 

A regularly formed crystal of reasonable size (typically >500 pm in each dimension) is required for X-ray diffraction. Samples of pure protein are screened against a matrix of buffers, additives, or precipitants for conditions under which they form crystals. This can require many thousands of trials and has benefited from increased automation over the past five years. Most large crystallographic laboratories now have robotics systems, and the most sophisticated also automate the visualization of the crystallization experiments, to monitor the appearance of crystalline material. Such developments [e.g., Ref. 1] are adding computer visualization and pattern recognition to the informatics requirements. 

Gustafson DH, Hawkins RP, Boberg EW, et al. CHESS 10 years of research and development in consnmer health informatics for broad populations, inclnding the underserved. Int J Med Inform 2002 65 169-77. 

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. 

In recent years, the scientific community has focused on the need to develop alternative methods to animal experiments, including cell-based in vitro methods and in silico models, based on statistics and informatics. 

Molecular Informatics Structure and Design Pfizer Global Research and Development Ramsgate Road Sandwich, Kent CT13 9NJ UK... 

Each screening center has medicinal and synthetic chemistry expertise in order to optimize hits identified from HTS campaigns and develop them into chemical probes. Specific capabilities vary, however typical strategies employed include parallel synthesis, computational and informatics analysis, and analytical capabilities such as LC/MS techniques. The structures of novel compounds that are prepared, their synthetic protocols, analytical data and biological data are all available, and samples of final probes developed are deposited into the MLSMR. A Working Group comprised of chemists from each center meets regularly to share information, best practices, and insure optimal use of resources. 

Certainly biomolecular NMR is not the single method which is important for hit identification in pharmaceutical research. It is always a combination of techniques and a team effort that leads to a successful drug. This can involve biologists (basic understanding, assay development, bio-informatics), chemists (both bench chemists and modelers), screening specialists (HTS/natural products) and spectroscopists (X-ray, optical methods, surface plasmon resonance, NMR). 

Liebman MN. Biomedical informatics the future for drug development. Drug Discovery Today 7 sl97-s203 (2002). 

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. 

The first significant challenge that polymer informatics has to tackle, therefore, is to develop representations for both polymers and polymer data, which are computable, i.e., machine-comprehensible and to which rich metadata can be attached. 

So far, all of the discussion in this review has focused on the representation of polymer structure and polymer information. However, another significant challenge in the development of polymer informatics is access to polymer data. In this context, the term access takes on two distinct meanings, namely access to data in terms of access-barriers (e.g., proprietary data, copyright considerations, etc.) and access in terms of the formats in which polymer data is communicated, handled and exchanged. 

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