Virtual chemistry

Chemistry Index of the German Virtual Chemistry and Biochemistry Library wmw.chcmim.de... 

M.A. Murcko, High-throughput, virtual chemistry, in Encyclopedia of Computational Chemistry, Vol. 2,... 

Although combinatorial chemistry and HTS have offered medicinal chemists a much broader range of possibilities for lead discovery and optimization, the number of chemical compounds that can be reasonably synthesized, which is sometimes called virtual chemistry space , is stiU far beyond today s capability of chemical synthesis and biological assay. Therefore, medicinal chemists continue to face the same problem as before which compounds should be chosen for the next round of synthesis and testing For chemoinformaticians, the task is to develop and utilize various computer programs to evaluate a very large number of chemical compounds and recommend the most promising ones for bench medicinal chemists. This process can be called virtual... 

Tower, Stephen. All About Electrochemistry. Available online. URL http //www.cheml.com/acad/webtext/elchem/. Accessed May 28, 2009. Part of a virtual chemistry textbook, this excellent resource explains the basics of electrochemistry, which is important in understanding how fuel cells work. Discussions include galvanic cells and electrodes, cell potentials and thermodynamics, the Nernst equation and its applications, batteries and fuel cells, electrochemical corrosion, and electrolytic cells and electrolysis. 

Scope and nature of chemical space. For Algodign, the entire chemical space is constructed based on chemistry from literature (7). For Tripos, Tripos Discovery Research (TDR), the former contract research division, provided most of the chemistry foundation for the virtual chemistry space... 

The virtual chemical world is frighteningly big. One simple calculation showing how big this world is was based on a maximum of 30 atoms (which could be carbon, oxygen, nitrogen, or sulfur), which arrived at 10 possible core structures. If by whatever computational procedure were applied it took just 1 second to evaluate each of these virtual structures, it would take more than 10 years to complete this analysis. Clearly, such numbers teach only one lesson Virtual chemistry must be tamed before it can be applied usefully. There are clever ways to reduce the virtual chemical world to one that can be navigated in days, but we do not cover these here. The virtual chemical world as it is today is useful in helping a chemist look at structures that have never been seen before, to stimulate a new way of thinking about molecules. 

Tom Thacher, Virtual Chemistry, Inc., 7770 Reagents Road 251, San Diego, California 92122, U.S.A. (Electronic mail tom virtualchemistry.com)... 

ThinkQuest A virtual chemistry textbook, providing an interactive guide for high school chemistry students and links to other resources. http //library.thinkquest.org/3659/... 

De novo structure generation and database mining 5.1 Virtual chemistry... 

Virtual chemistry is taken to mean the universe of compounds we could make but haven t. An example would be a combinatorial chemistry library, from which only a subset is synthesised. In principle, any other member of the library is also synthetically accessible. The size of the universe is the product of the numbers of R-groups and can quickly reach infeasibly large numbers. Workers at Pfizer estimate that this accessible universe just within Pfizer is 10 compounds, compared to the < 5 million compounds in the archive. It is impractical to explicitly enumerate all these compounds and to search them, so two methods have been developed to narrow down the search space. Lessel et describe further improvements to the colibri... 

VCCLab Virtual Chemistry Lab. Online calculation of physicochemical properties [65]... 

Therefore the question remains how should a chemist decide what to synthesize Put another way, how can we filter our enormous virtual chemistry space Computational chemists would like to develop methods capable of automatically evaluating very large libraries of compounds. This... 

Our reasoning is as follows if there are 10 molecules in our virtual chemistry space but we can synthesize only 10 compounds, we have essentially no chance to cover diversity space uniformly. It is foolish even to try. Instead, we should limit our attention to libraries that are more practical ... 

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