Chemoinformatics and bioinformatics

Having settled on a definition of chemoinformatics, it is time for us to reflect on the distinction between chemoinformatics and bioinformatics. The objects of interest of bioinformatics are mainly genes and proteins. But genes, DNA and RNA, and proteins are chemical compounds They are objects of high interest in chemistry, Chemists have made substantial contributions to the elucidation of the structure and function of nucleic adds and proteins. The message is dear there is no clearcut distinction between bioinfonnatics and chemoinformatics I... 

We aim to show below how an explicit coding of the chemical structures of the starting materials and products of biochemical reactions and their reaction centers might allow us to achieve progress in our understanding of biochemical pathways. Furthermore, it will be shown how a bridge between chemoinformatics and bioinformatics can be built. 

Thorsten M, Wiswedel B, Berthold, Michael R (2012) Workflow tools for managing biological and chemical data. In Guha R, Bender A (eds) Computational approaches in chemoinformatics and bioinformatics, pp 179-209... 

Dr. Renu Vyas is currently a DST women scientist at National Chemical Laboratory Pune, India. She pursued her Ph.D. in synthetic organic chemistry at National Chemical Laboratory and postdoctoral stndies at the University of Tennessee, USA. She is the reeipient of several nniversity and rrational level fellowships. She has a number of research publications in intematiorrally renowned jonmals, reviews, and book chapters to her credit. She held high positions and possesses varied experience in research, teaching, administration, and software indnstry. Her research interests inclnde molecnlar modelling in the twin domairrs of chemoinformatics and bioinformatics. 

Vassiliev PM (2009) Information technology for prediction of pharmacological activity of chemical compounds. Dissertation, Volgograd State Medical University Vassiliev PM (2012) IT Microcosm for property prediction of organic compounds. In Proceedings of the 2nd French-Russian workshop in chemoinformatics and bioinformatics, KFU, Kazan, 17 Sept 2012, pp 8-9... 

Chen, J., Swamidass, S. J., Dou, Y., Bruand, J., Baldi, P. (2005) ChemDB a public database of small molecules and related chemoinformatics resources. Bioinformatics 21,4133 139. 

Chemometrics has been defined as "a chemical discipline that uses statistical and mathematical methods to design or select optimum procedures and experiments, and to provide maximum chemical information by analyzing chemical data". Chemometrics can be considered as a part of the wider field chemoinformatics, and has close relationships to bioinformatics. 

Tropsha A (2008) Integrated chemo and bioinformatics approaches to virtual screening. In Tropsha A, Vamek A (ed) Chemoinformatics approaches to virtual screening. SC Publishing, pp 295-325... 

Let us end this book by saying that this book illustrates that the above introductory statement of J. Gasteiger, equally applies to significant parts of this book, if one is to replace chemoinformatics with chemical graph theory, with graphical bioinformatics, and with partial ordering —the three similarly novel disciplines of chemistry that strongly overlap with chemoinformatics and deserve more attention. 

Chen J, Swamidass SJ, Dou Y, Bruand J, Baldi P (2005) ChemBD a public database of small molecules and related chemoinformatics resources. Bioinformatics 21 4133-4139 DrugBank http //www.drugbank.ca. Accessed 1 Feb 2014 WOMBAT http //www.sunsetmolecular.com/. Accessed 1 Feb 2014 MDDR http //accelrys.com/products/databases/bioactivity/mddr.html. Accessed 1 Feb 2014 Scior JT, Bernard P, Medina-Franco JL, Maggiora GM (2007) Large compound databases for structure-activity relationships studies in drug discovery. Mini Rev Med Chem 7 851-860 Leach AR, Gillet VJ (2003) An introduction to chemoinformatics. Kluwer Academic, Dordrecht... 

We will make real progress in understanding the structure, the properties, and the function of proteins, DMA, and RNA only if bioinformatics and chemoinformatics work together ... 

Whether life sciences informatics software ultimately becomes a commodity, with the commercial rewards for software companies being in packaging, integration, support, and deployment (in a similar way to the Linux community), and what impact the open source movement will have. In bioinformatics and chemoinformatics, open source, free software, and shareware are increasing in quantity, and it is becoming common for smaller software companies at least to release reduced-functionality versions of their software into the public domain at no cost. 

II. Product Summary Jubilant Biosys has created some content products in the bioinformatics and chemoinformatics area. These products leverage Jubilant s curation services to incorporate extensive curated databases with structured query modules and front-ends for data retrieval. The content is for the drug discovery process, specifically in the areas of target prioritization and lead identification. The databases are available in Oracle, SD format, and ISIS/Base DB formats and can be exported. The database can be queried across text, structure, substructure and sequences with built-in query modules. Some of the key parameters on which information is curated are ... 

Genomics, bioinformatics and chemoinformatics, combinatorial chemistry, and high-throughput screening are key contributors to modem medicinal chemistry, particularly for finding new targets and lead compounds. Medicinal chemists... 

Mewes, H.-W. (2003) Sequence and genome bioinformatics, in Handbook of Chemoinformatics, Vol. 4 (ed. J. Gasteiger), Wdey-VCH Verlag GmbH, Weinheim, Germany, pp. 1812-1844. 

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