Informatics

The recent development of high-throughput omics technologies is transforming the type and quantity of information available, profoundly affecting many disciplines and creating the necessity to develop novel tools to handle big data. To this aim, molecular informatics has gradually developed into a field that uses 

Box 21.2 Representative Public Sources of Ligand-target Interaction Data 

PubChem http //pubchem.ncbi.nlm.nih.gov/ 250000 compounds, 2500 bioassays 

ChEMBL http //www.ebi.ac.uk/chembl 700000 small molecules with 2.7 million bioactivity data point  

DrugBank http //www.drugbank.ca/ 4800 drug entries including 1350 FDA-approved drugs 

Savage, Phillip E. (2003). Productivity and Quality Indicators for Highly Ranked ChE Graduate Programs. Chemical En neering Education 37 (2). 

American Institute for Chemical Engineers. Available from http //www.aiche.org . 

Although the present focus of cheminformatics is mainly dmg development, it has potential widespread appfications in other areas, such as poly- 

(1998). Chemoinformatics What Is It and How Does It Impact Drug Discovery Annual Reports in Medicinal Chemistry 33 375-382. 

Schofield, Helen Wiggins, Gary and Willett, Peter (2001). Recent Developments in Chemoinformatics Education. Drug Discovery Today 6 931-934. 

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V.E. Shatemikov, P. Shkatov - Moscow State Instrument Making and Informatics Academy, Russia. 

Chemoinformatics is the application of informatics methods to solve chemical problems. 

Since then, the application of methods of computer science, or informatics as it is called in many languages, to the solution of chemical problems has ventured into many more areas of chemistry. So broad are the applications of informatics, and its foundation, mathematics, in chemistry that no longer can any single conference cover the entire field. 

This book is conceived as a textbook for application in teaching and self-learning of chemoinfoimatics. We aim to present a comprehensive overview of the field of che-moinformatics for students, teachers, and scientists from other areas of chemistry, from biology, informatics, and medicine. Those interested in a more in-depth presentation and analysis of the topics in this Textbook are referred to an accompanying set of four volumes. 

Furthermore, here we emphasize the chemical concepts and aspects in chemoin-formatics. We had to refrain from introducing those aspects that are more concerned with the informatics side, such as... 

This is not to say that we deem these topics not to be important. On the contrary, we think that those interested in chemoinformatics should strive to obtain a basic knowledge of these subjects. We even think that all professionals in natural sciences and engineering should in future obtain a minimum of training in these fields during their studies. However, presentation here of those aspects of informatics would go beyond the scope of this book. 

ChcmWindow is a commercial editor available in the Sadtlcr Suite (Bio-Rad Sadtlcr, formerly SoftSlicll), which contains the additional modules SymApps (3D rendering), Database Building, and KnowltAll Informatics System (the last two arc primarily tools for analysing spectra). 

K. Varmuza, Multivariate data analysis in chemistry, in Handbook of Chemo-informatics - From Data To Knowledge, J. Gasteiger (Ed.), Weinheim, WOey-VCH, 2003. 

J. Lederberg, How DENDRAL was conceived and bom, in ACM Symposium on the History of Medical Informatics, National Library of Medidne, 1987. Later published in A History of Medical Informatics, B. I. Blum, K. Duncan (Eds.), Association for Computing, Machinery Press, New York 1990, 14-44. 

Thus, chemoinformatics specialists will continue to be in high demand. This asks both for the training of chemoinformatics specialists and for incorporation of the essential features of chemoinformatics into regular chemistry - and informatics - curricula. 

Our investigation, within Terrance s (2000) classification of action research, was collaborative action research. The LON project team existed from three groups of partners Seven teachers from primary schools, six of whom conducted interventions in their schools the adviser for chemistry from the National Board of Education for Slovenia and three chemical education researchers from the Department of Chemical Education and Informatics, University of Ljubljana. 

Along with all the data generated by combi-chem and high-throughput screening (HTS) came the need to manage and analyze the data. Hence, computers and the science of informatics became increasingly vital. 

Immunoinformatics is a newly emergent subdiscipline within the informatic sciences that deals specifically with the unique problems of the immune system. Like bioinformatics, immunoinformatics complements, but never replaces, laboratory experimentation. It allows researchers to address, in a systematic manner, the most important questions in the still highly empirical world of immunology and vaccine discovery. 

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... 

Covitz PA, Hartel F, Schaefer C, De Coronado S, Fragoso G, Sahni H, et al. caCORE a common infrastructure for cancer informatics. Bioinformatics 2003 19 2404-12. 

Peitsch M. Knowledge management and informatics in drug discovery, Biosilico 2004 2 394-6. 

Muller H, Michoux N, Bandon D, Geissbuhler A. A review of content-based image retrieval systems in medical applications—clinical benefits and future directions. International Journal of Medical Informatics 2004 73 1-23. 

Bender A, Glen RC. Molecular similarity a key technique in molecular informatics. Org Biomol Chem 2004 2 3204-18. 

Obviously a compound registration system is already a fundamental part of the informatics infrastructure for any pharmaceutical company. However, there is a powerful efficiency gain in not having scientists input information twice into different systems the reaction information into the ELN and then the product molecules into the registration system. One would rather have a mechanism of pushing the product molecule information from the ELN to the registration system. The obvious corollary to this is to have the ability to retrieve compound information from the registration system and have it automatically entered into the ELN—an example would be for the scientist to... 

Long-Term Approaches to Integrated Life Science Informatics... 

A different approach is taken by lO-Informatics (www.io-informatics. com), whose Sentient product allows users to manage, analyze, compare, link, and associate data from heterogeneous sources. Instead of creating work-flows, data sources and applications are aggregated upfront in a graphical user interface that allows many kinds of information to be viewed at once, and customized links and queries between them can also be created easily. 

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