Molecular Design (MDL)

Molecular Design (MDL)
Reviewed by Paul Barnes
Discovery Partners International

I am a quality assurance associate in a discovery chemistry unit which delivers custom, novel libraries of drug-like compounds to pharma and biotech companies. The majority of the compounds we make are prepared in a combinatorial fashion and the building block information that we have to supply to clients used to be prepared by hand in a Microsoft Word table containing the name and structure for each compound, together with other data.

Recently we have used MDL Report Manager to automate the generation of these tables, saving considerable time and eliminating the possibility of introducing errors - a feature of the older ’by hand’ procedure.

Report Manager uses MDL ISIS chemical structure searching and live structure reporting to integrate and extract data from multiple databases into preformatted reports (PDF, HTML, Microsoft Word, Microsoft Excel, Microsoft Access, RTF, XML etc.). Using this software, chemists are able to submit a list of numbers to the MDL Available Chemicals Directory database, and obtain a list of building blocks to complete the synthesis protocols for customers.

MDL Report Manager is an easy-to-configure reporting tool. I have myself been able to customise the report output so that the building block lists are printed in a pre-determined order and product names are formatted to the company’s specifications.

The latest release of the software features capabilities that make corporate-wide reporting even easier, including Web reporting, curve fitting for biologists, Excel Pivot tables with structures, SAR table formats and PowerPoint reporting.