User guide

For example, you can take all the reactants you imported and enumerate an experiment containing all possible com-
binations of reactants. After calculating properties on these products, you might decide that 10% of these products
are worth synthesizing in the lab. You could then create an experiment with just those products that the calculations
show to be promising.
The ‘Use (Y/N)’ column in a reactant list determines whether the associated reactant in the list will be used (‘Y’) in the
experiment or not (‘N’). By default, Y, appears.
Note: Only the Structure and Use (Y/N) columns are necessary. Other columns may also be included but Com-
biChem ignores them. You can delete them if you want.
To create a new experiment:
1. In each reactant list, select the reactants to use by typing Y in their “Use(Y/N)” column. Type N for those reactants
you do not wish to use.
Note: Cells without “n” or “N” default to “Y”.
2. Go to ChemOffice13>CombiChem>Experiments> New or use the floating experiments form (Combi
Options>Experiment>New). A dialog box appears asking whether you want to create the experiment with the
selected number of reactants.
Note: Enumeration of a product library may take a long time, especially if there are many reactants or you are
using a slower processor.
CombiChem/Excel saves your enumeration to a ChemFinder database file.
3. When prompted, save the experiments file.
Note: When the enumeration is done, CombiChem/Excel imports your data to a worksheet.
Experiment worksheets
After you create the experiment, several sheets are added to your workbook:
contain lists of the reactants used in the experiment. There is one Experiment Reactant sheet for each reactant.
These sheets are named Experimentn-Reactantm where n is the designates a specific experiment (in case you
create more than one) and m is the reactant for the experiment.
contains the generic reaction and the enumerated products in the experiment based on the reactants you marked ‘Y’ in
the reactant worksheet(s). By default, only the products are listed. To list the complete enumerated reactions:
1. Go to ChemOffice13>CombiChem>Preferences.
2. In the Combi Preferences dialog box, select Show Full Reaction for each product.
3. Select a reactant worksheet.
4. Go to ChemOffice13>CombiChem>Experiments>New. A new experiment is added with the full reactions
appearing in the product worksheet.
ChemBioDraw 13.0
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