ChemNews.Com VOL 10 NO 4

Many chemists manage combinatorial experiments using a spreadsheet (usually Microsoft Excel), and a new extension to ChemOffice aims to take this strategy to the next step. Excel is a good place to manage lists of reagents, prepare files for synthesizers and analyze columns of results, but wouldn't it be so much better if it also understood chemistry and could enumerate molecules, display structures and undertake searches? In conjunction with ChemOffice, it can do just that.

The first page of a ChemOffice CombiChem workbook contains the ChemDraw generic reaction scheme, which the software interprets to produce worksheets for each generic reactant. Users load lists of reactants directly from ChemFinder and the ChemACX database; to enumerate the library, just indicate which reactants you would like to use. To help decide which of the resulting products you wish to synthesize, you can perform property calculations such as log P. Once you're happy with your list, you can even get CombiChem to configure your synthesis plates for you. The screenshot below shows real chemistry objects stored in Excel which can be searched by substructure!

This editorial on this page first appeared in Technical Computing, Autumn/Winter 2000 issue, page 8 and Chemistry Software News, Autumn 2000 issue, page 1. Both publications are put out by Adept Scientific, a software distributor in the UK and Germany. Contact Adept at www.adeptscience.co.uk/, or email chem@adeptscience.co.uk.