Meeting the needs of chemists to move structures and data between systems.

Meeting the needs of chemists to move structures and data between systems

Accelrys Software
Reviewed by Andrew Mott
Biovitrum AB

Accord for Excel is an important tool used by all the synthetic chemists at Biovitrum. We first acquired Accord with the combinatorial chemistry add-in to provide an easy-to-use method for the chemists (both medicinal and combinatorial) to enumerate libraries and combine structural data and analytical data which are often exported from instruments in Excel format.

More recently, while developing our electronic laboratory notebook (ELN), we decided that Accord provided an easy way to incorporate chemistry, as the planned ELN already included Excel sections to be used by the biologists. The Accord sections can consist of anything from combinatorial chemistry sheets containing hundreds of structures and associated data to simple reagent tables making use of Accord to calculate stoichiometry, yields, product mass etc. The use of templates containing prepared Accord reagent tables saves the chemists considerable time. Additional time is saved by exporting structures and associated data directly from Accord sections within the ELN into our compound registration system. In addition, the fundamental role that Accord plays within the ELN has increased the total use of Accord within the department as familiarity with the software has increased.

We have the ability to export directly a set of structures and associated data from our corporate database to an Accord for Excel file. This is very convenient for scientists to perform a query on the database and then export the results to Accord where they can easily generate SAR tables, calculate properties or add additional information. These Accord tables can then be pasted into the ELN forming a legal record of any ideas and simultaneously making them available to all the scientists.

In summary, Accord for Excel provides us with a convenient method of moving chemical structures and data between systems and for performing simple calculations on those structures.

For further information on Accord for Excel and other Accelrys software products use Accelrys Contact Form.