Computer-generated chemical compounds

This approach utilizes various computer programs which, when provided with an appropriate input (starting materials, reaction conditions), can generate structures of chemical compounds which can be potentially formed from their respective precursors. The information can be of help to food chemists in their search for various new, hitherto unidentified heterocyclic compounds in food flavors (55,56). 

Combinatorial Chemistry A chemistry in which molecules are found that control a pre-determined protein. This advanced computer technique enables scientists to use automatic fluid handlers to mix chemicals under specific test conditions at extremely high speed. Combinatorial chemistry can generate thousands of chemical compound variations in a few hours. Previously, traditional chemistry methods could have required several weeks to do the same work. 

The standard low-resolution mass spectrum (Fig. 30.3) is computer generated, which allows easy comparison with known spectra in a computer database for identification. The peak at the highest mass number is the molecular ion (M ), the mass of the molecule minus an electron. The peak at RA = 100%, the base peak, is the most abundant fragment in the spectrum and the computer automatically scales the spectrum to give the most abundant ion as 100%. The mass spectrum of a compound gives the following information about its chemical structure ... 

The initial design phase for combinatorial compound collections focuses on computer-generation of a virtual library and selecting a subset of compounds for chemical synthesis on the basis of specific characteristics, such as maximum diversity, desired lipophilicity, and lack of toxic and reactive functionality [13]. When combinatorial compounds are used for lead optimization, collections can be designed on the basis of a reference structure with the collection chosen to represent the desired degree of diversity. Software for the design of such combinatorial reactions is commercially available. An alternative ap-... 

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