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	Cheminformatics - ChemicalInformationSources
		Cheminformatics is the application of information technology to the investigation of chemistry research problems and to the organization and analysis of chemical data.
		Cheminformatics has had its biggest impact in the pharmaceutical industry, although its techniques and tools are beginning to be applied to other areas of chemistry.
		In order for cheminformatics to succeed, certain standards had to be developed, although often a development of a dominant company turned into a standard coding method if made public, as in the case of MDL's SDF format or more recently, their CTfile format.
	cheminfo.informatics.indiana.edu /cicc/cis/index.php/Cheminformatics (391 words)

	The Scientist : Cheminformatics: Redefining the Crucible
		Cheminformatics used to be limited by processor speed, he says, but that is no longer the case.
		Key areas in basic research where cheminformatics plays a pivotal role are the development of pharmacophore maps—descriptors that define the physical, chemical, and structural make-up of a compound with pharmaceutical potential—and the examination of macromolecule-small molecule interactions, such as receptor-ligand and enzyme-inhibitor/activator associations.
		The ultimate goal of any cheminformatics system is to provide an integrated environment that conducts searches across multiple data types and dimensions, to find commonalities and relationships between the data, and to provide mechanisms to experiment with these findings in the virtual realm.
	www.the-scientist.com /article/display/12996 (2033 words)

	Johnson & Johnson: Research & Development: Cheminformatics (Site not responding. Last check: )
		Cheminformatics involves the storing of chemical and biological data in computer databases and allows for the mining, analysis and tracking of that data.
		These methods are used by the synthetic chemists to register their compounds, access the activity data, find hidden trends in the data, search the databases for similar compounds, and predict the properties and disposition of new compounds.
		Both CADD and cheminformatics greatly facilitate and hasten the discovery process, and at Johnson & Johnson Pharmaceutical Research & Development, L.L.C. we have developed considerable experience and expertise in both of these areas.
	www.jnjpharmarnd.com /locations/p-chem.html (200 words)

	RFA-RM-05-012: Exploratory Centers for Cheminformatics Research
		This initial funding will provide for identification of critical cheminformatics needs of the biomedical research community and the formulation of collaborative strategies to address those needs, culminating in the generation of preliminary data to support the P50 proposal.
		Cheminformatics, which is made up of PubChem, a public sector database of chemical structures and bioassay results (http://pubchem.ncbi.nlm.nih.gov) and activities solicited by this RFA
		The Cheminformatics Research Centers (CRCs) will feature collaborations and team approaches that otherwise would not be established, including individuals from subdisciplines such as cheminformatics, theoretical chemistry, and computer science, who will take complementary approaches to fundamental and applied studies related to chemical diversity.
	grants1.nih.gov /grants/guide/rfa-files/RFA-RM-05-012.html (7016 words)

	Outsource Bioinformatics and Cheminformatics to India
		Cheminformatics uses computers for the management, mining and analysis of chemical structures and related property data and information.
		Cheminformatics is particularly used in drug designing, for lead screening and optimization of new chemical entities (NCE).
		Now cheminformatics has opened up the possibility of using information technology to plan and automate processes related to the chemical synthesis of possible therapeutic compounds.
	www.outsource2india.com /kpo/articles/bioinformatics.asp (956 words)

	Cheminformatics Information Center - linking bioinformatics and cheminformatics
		Calculation of Quantitative Structure Activity Relationship and Quantitative Structure Property Relationship cheminformatics values, used to predict the activity of compounds from their structures.
		In this context there is also a strong bridging cheminformatics and bioinformatics relationship to bridging bioinformatics and cheminformatics Chemometrics.
		These representations are often used for storage linking biinformatics and cheminformatics in large chemical databases.
	www.scipeeps.com /Sci-Biochemistry_Topics_Ch_-_Co/Cheminformatics.html (254 words)

	Cheminformatics at Indiana University School of Informatics
		Cheminformatics (also know as chemoinformatics and chemical informatics) is the branch of informatics dealing with all aspects of the representation and use of chemical structures and related information on computer.
		Our group is a leading center in the U.S. for cheminformatics education and research, and is the only center we know of offering a range of formal qualifications in cheminformatics.
		The highest level is the Ph.D. in Informatics (cheminformatics track), a three to five year program aimed at preparing you for a career in cheminformatics in academia or industry.
	cheminfo.informatics.indiana.edu (543 words)

	eMolecules
		When a query is entered, the cheminformatics system breaks apart the query using the same technique, to find all of the fragments in the query.
		A cheminformatics system is primarily devoted to recording chemical structure.
		A cheminformatics system has no way to record the contents of the five bottles; it is only concerned with structure.
	www.emolecules.com /doc/cheminformatics-101.htm (3468 words)

	Rensselaer awarded NIH grant to support cheminformatics research
		Cheminformatics is the application of computational techniques to problems in chemistry, such as understanding chemical structures and their biological activities for use in drug discovery.
		The RECCR will engage researchers from varied disciplines who are interested in using cheminformatics, bioinformatics, and machine learning techniques to predict the behavior of chemical compounds in biological systems.
		The Institute is well known for its success in the transfer of technology from the laboratory to the marketplace so that new discoveries and inventions benefit human life, protect the environment, and strengthen economic development.
	www.eurekalert.org /pub_releases/2005-10/rpi-ran101305.php (530 words)

	[No title]
		Cheminformatics is the application of computational techniques to problems in chemistry, such as understanding chemical structures and their biological activities for use in drug discovery, Breneman explains.
		This is related to bioinformatics, which is the application of computational techniques to problems in biology, such as making sense of large amounts of gene sequencing data for use in identifying genetic markers of disease.
		The RECCR will collaborate with those institutions as well as internal and local researchers in New York to varying degrees—though the North Carolina center will likely be the one center that gets the most collaboration, Breneman says, given that he has published together with the head of that center in the past.
	www.drugdiscoverynews.com /print.php?newsarticle=471 (526 words)

	Cheminformatics, Chemist, Computational Chemistry, Internship
		In that company I joined the "cheminformatics" group and worked mainly with a new tool trying to predict the binding activity to given receptors.
		Special about that tool was that you did not need to know anything about the receptor the ligand binds to, and especially you don't need to know the structure, which is often very difficult to determine experimentally.
		When I joined the company, the cheminformatics tool was already up and running--but nobody knew the best way to really use it.
	sciencecareers.sciencemag.org /career_development/previous_issues/articles/0700/cheminformatics_your_personal_ticket_into_the_thriving_biotech_world/(parent)/158 (892 words)

	The Fundamental Cheminformatics Toolset
		If you're looking for ways to disproportionately improve the state of cheminformatics, improving the performance of one or more of its fundamental tools would seem to be a logical path.
		The purpose of the vast majority of cheminformatics systems is to produce a set of chemical structure results based on a structure query.
		One of the reasons I consider this set of cheminformatics tools in particular to be fundamental is the perennial need to use and improve them.
	depth-first.com /articles/2008/01/08/the-fundamental-cheminformatics-toolset (612 words)

	What is Bioinformatics: Bioinformatics Definitions, biophysics, Cheminformatics, Computational Biology, Genomics, ...
		Here is a page with a commercial slant which links to some interesting discussions of the term "cheminformatics", what it means, whether or not it exists as a distinct discipline, and even whether it should be replaced by "chemoinformatics".
		The span of academic cheminformatics is wide and is exemplified by the interests of the cheminiformatics groups at the Centre for Molecular and Biomolecular Informatics at the
		Cheminformatics Web page, for another example, concerns itself with cheminformatics as the use of the Internet in chemistry.
	www.colorbasepair.com /what_is_bioinformatics.html (1939 words)

	Article : Cheminformatics for Finding New Drugs Genetic Engineering & Biotechnology News - Biotechnology from Bench to ...
		Cheminformatics can be identified as the use of computers in chemistry, but thats actually a bit broad and better broken down in two ways, says Stephen Dixon, product manager, ligand-based drug design at Schrodinger (www.schrodinger.com).
		Strictly speaking we dont do cheminformatics, says Jeff Wiseman, vp and officer, technology and informatics at Locus Pharmaceuticals (www.locusdiscovery.com), but our goal is to raise cheminformatics to understand which proteins cells bind to.
		Cheminformatics is part of the lead discovery process, says Jeremy Jenkins, research investigator, lead discovery center at the Novartis Institutes for Biomedical Research (www.nibr.novartis.com).
	www.genengnews.com /articles/chitem.aspx?aid=1443&chid=1 (2079 words)

	Noel O'Blog: Cheminformatics toolkit face-off - LogP and TPSA
		In a recent post, I discussed some thoughts I had about using the Pybel API as a generic API for cheminformatics toolkits.
		I've started to implement this (more on this at a later date) and have begun writing some tests to compare results from different toolkits.
		Perhaps the aim of this 'first generation' of cheminformatics toolkits is simply to identify which problems are the most serious going forward, so that subsequent versions will be built to handle such problems from the start, e.g.
	baoilleach.blogspot.com /2008/04/cheminformatics-toolkit-face-off-logp.html (699 words)

	Majoring in Cheminformatics at Michigan Tech
		Cheminformatics integrates a comprehensive knowledge of chemistry with an extensive understanding of information technology.
		Another great point of interest about our cheminformatics program is that our undergraduate students are heavily recruited by industry, graduate schools, and medical schools.
		Also, recently hired cheminformatics faculty are pursuing dynamic research projects and are anxious to include undergraduate researchers in their work.
	www.admissions.mtu.edu /programs/majors/cheminformatics.htm (381 words)

	Chemoinformatics and Cheminformatics
		The dynamics forcing pharmaceutical companies to undertake major infrastructure investments in new, complex and very data-intensive drug discovery technologies are discussed, and the roles of bioinformatics and cheminformatics in the context of drug discovery are also given.
		Bartow, Wendy (and all): Cheminformatics is not necessarily an "awful neologism".
		"Cheminformatics" was preferred to "chemoinformatics" by most respondents.
	www.molinspiration.com /cimails.html (633 words)

	Cheminformatics - Spotfire
		Consequently, cheminformatics has become a critical component of chemistry research as a scientific business intelligence application.
		Visual analytics have become increasingly important to cheminformatics, because data visualization allows chemists to more easily comprehend the patterns, relationship and potential in their raw data.
		Collaboration in cheminformatics is critical to the process of research and development.
	spotfire.tibco.com /cheminformatics.html (397 words)

	Chemistry Central Journal \| Full text \| Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit
		In relation to cheminformatics, OpenBabel supports SMARTS searching [3], molecular fingerprints [4] (both Daylight-type, and structural-key based), and includes group contribution descriptors for LogP [5], polar surface area (PSA) [6] and molar refractivity (MR) [5].
		Note that the latter is not related to the OpenBabel project; rather its name derives from the fact that its aim was to implement in Python some of the functionality of Babel v1.6 [15], a command-line application for converting file formats which is a predecessor of OpenBabel.
		Another common task in cheminformatics is the selection of a set of molecules of similar structure to a target molecule.
	www.journal.chemistrycentral.com /content/2/1/5 (3198 words)

	Tripos - Go. Discover. :: Cheminformatics
		Cheminformatic tools help researchers extract usable information from the volumes of data generated by high-throughput and combinatorial technologies that characterize modern research methods.
		These tools address the need to facilitate, store, and explore the chemical and biological data that is key to the success of drug discovery programs.
		Tripos offers core science and integrated applications to address critical cheminformatic tasks, such as data mining and analysis, as well as structure representation and optimization.
	www.tripos.com /index.php?family=modules,SimplePage,sybyl_cheminformatics (81 words)

	PerlMol: A Case Study in Open Source Cheminformatics Software
		While some of the options in other languages are not bad, I was looking for something with the simplicity and conciseness of Perl that could allow me to write "chemical one-liners" to solve small problems very quickly, without having to compile anything.
		The elimination of the need to compile, and relaxed syntaxes that promote succinct code are two of the biggest reasons to try a cheminformatics scripting environment.
		There's a lot of great software still to be written in cheminformatics, and some of it will be open source.
	depth-first.com /articles/2007/11/15/perlmol-a-case-study-in-open-source-cheminformatics-software (719 words)

	RPI: News & Events - Rensselaer Awarded NIH Grant To Support Cheminformatics Research
		Troy, N.Y. — Rensselaer Polytechnic Institute has been selected as one of six universities nationwide to be awarded a two-year, nearly $1 million planning grant from the National Institutes of Health (NIH) that will provide a foundation for the development of a center for cheminformatics research.
		The Rensselaer Exploratory Center for Cheminformatics Research (RECCR) will bring together an interdisciplinary research team to seek improved understanding of the relationships between chemical structure and function for use in biotechnology applications.
		The center will be physically located in the Rensselaer Center for Biotechnology and Interdisciplinary Studies building with research collaborations occurring throughout campus and at other universities.
	news.rpi.edu /update.do?artcenterkey=1100 (567 words)

	Molecular Libraries Initiative » Cheminformatics
		Exploratory Centers for Cheminformatics Research were awarded to support the investigation of new approaches to cheminformatics research (particularly as related to the implementation of the MLSCN and PubChem database) through the development of collaborative and diverse investigator teams.
		The MLII implementation group anticipates that formation of such research teams and the generation of preliminary results under these awards will lead to proposals for NIH P50 Centers for Cheminformatics Research to follow in 2008.
		Those Centers are expected to form a national resource providing cheminformatics tools and expertise to the larger biomedical research community.
	mli.nih.gov /mli/technology/initiatives/cheminformatics (105 words)

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