Tue Sep 2 08:24:59 PDT 2008

Ambitious Software for Chemistry

There are a variety of reliable programs for handling chemical systems these days. For example, many chemists use CambridgeSofts's ChemDraw to sketch and rapidly convey chemical information. For chemical information databases there are the products of MDL, now developed and marketed by Symyx. For 3D information and modeling there are a variety of free products, such as PyMol, which allow chemists, biochemists, and crystallographers to explore the shape and structure of important molecules.

Software for chemistry is a field that has been in development for decades. The payoffs in this field are significant, when the number of distinct small molecules that can be synthesized outnumbers the count of atoms in the universe, knowing where to head for particular chemical properties is very valuable. Making the correct molecule can be the difference between life and death, financial success and bankruptcy, and routine drudgery and efficient research and development.

Unsurprisingly then, there have been many attempts to harness computers to manage and predict chemical information. Many of these attempts have led to very successful software products, ChemDraw, for example, has generated a significant profit for its developers for many years.

One product that always impressed, if for nothing else, by the breadth of its ambition, was Polygen's CENTRUM. Here is a link to the CENTRUM product marketing materials of around 20 years ago. CENTRUM was ahead of its time. Before PCs had taken root in the laboratory, CENTRUM was designed to support document based collaboration. In many ways it was a product which anticipated the document sharing and publishing capabilities which have only recently become possible and are still far from commonly used. CENTRUM was designed to be chemically aware. It had a chemical sketching capability, links to academic and industry standard software packages, provided an integrated spell checker, and email capability. For 1987 it was ambitious. (Here is some more of the history of software in chemistry.)

Is there as much ambition in the world of chemical software now? Computers are a little faster than they were in the 1980s (10 MHz versus 2GHz clock speeds, for example). Hard disk drive capacities are larger by orders of magnitude. Prices have dropped by an order of magnitude in real terms. However, the ambition of many of the commercial chemistry software developers seems to have waned. There are pockets of ambition in academia, in distributed protein folding and parallel ligand docking, for example, but in commercial software development currently at least, the focus is on consolidating the ambition of the past.

For those with future ambitions, the extraordinary potential of today's compute resources, storage capabilities, distributed computing technologies, and information sharing infrastructures, present an exciting opportunity for the development of the next generation of chemically aware software products!

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