"In 25 years, we have gone from computers with 4K of memory - which wouldn’t hold today’s screen savers - to the ability to process huge volumes of data," says Raymond Dessy, professor emeritus of chemistry at Virginia Tech and author of the "WebWorks" column in Analytical Chemistry.

In the 1970s, computing centers were not addressing the needs of chemistry, he recalls. "When PCs were introduced, many scientists realized they were the solution for the lab. But most scientists didn’t know how to use PCs, let alone how to interface with lab equipment." Between 1972 and 1992, Virginia Tech and the American Chemical Society provided week-long courses for 5,000 scientists, giving them hands-on experience, letting them hook up lab equipment, showing them how to collect data. "It not only created acceptance, but enhanced expectations for computer applications," says Dessy.

Now, it’s the needs of biochemistry that are driving lab computing. In genomics, scientists are trying to identify the sequence of billions of base pairs in genes from the DNA of all manner of organisms, and are well along the way to automating the entire process. Combinatorial chemistry and high through-put screening, used in modern drug discovery processes, also involves sophisticated automation.

"We use to discover drugs when someone would stumble upon a natural product with some activity, and a chemist would try to make variations that were more active, more directed to a target disease," says Dessy. "Each variation would cost about $10,000 to create and you might have to create 10,000 compounds to find one that made it through all the tests and trials to become a marketable drug. It would take years.

"The pharmaceutical companies decided to try to use computers to help design drugs from scratch," says Dessy. This began with attempts to use computer graphics to visualize how drugs mated with their receptor sites in the body.

"Combinatorial chemistry began in 1992 when industrial chemists said, ‘Let’s not worry about what drug shapes ought to be. Let’s combine classes of drug precursors and test all possible combinations.’ If you start with 10 each of three classes of starting materials for a drug, there are a thousand possible combinations, each a potential new pharmaceutical. Researchers now use computers and robots to make all the possible combinations," Dessy explains. "Existing equipment can make 10,000 compounds a week. You load in the chemicals and push a button."

Then, high through-put screening tests thousands of compounds against target diseases - dozens of pipettes drop samples into test media contained in plates having 384 or 1,536 wells. A company typically creates two million compounds and targets five diseases. If it costs 50 cents to create and test each compound, that’s $5 million. And it’s a gamble. One company even calls their automated chemical storage unit a ‘Haystack’" But the tests are founded in fundamental biochemistry, says Dessy. "If we are taking fiscal chances in a discovery process we couldn’t do without the equipment, at least we are not wasting time that could save lives. Speeding up drug discovery is important business."

While the processing stage of drug discovery has become fully automated, use of computers in the lab is still evolving, Dessy says.

Scientists keep notebooks with detailed notes on process and discovery, every page dated and signed. Companies are now migrating to electronic lab notes. The researcher types in what she is doing, includes output from instruments, drawings of apparatus, spread sheets, and relevant articles from digital libraries and web pages. "It’s complex and free form. You have to sign it in such a way so you know who did what," says Dessy. "Maybe you use a signature pad similar to UPS or a smart card. Paranoid companies might scan fingerprints.

"The beauty is, you can share information with your colleagues — as compared to my notebook, for example, where few people can read my writing," he says. The electronic notebook is meant to be shared. It speeds up the process of discovery development. The electronic lab book also makes it easier to prove discovery dates to protect a patent. It is easier to search through large amounts of data.

However, electronic notebooks have not totally replaced traditional data. "There are concerns: How do we know who entered the data or who changed it and why?" says Dessy. "While the Food and Drug Administration (FDA) is pushing firms to implement electronic record keeping as fast as possible, they are not necessarily advocating dispensing with original documents. The subtle question is ‘What is original data?’"

Pharmaceutical firms normally have to keep original data seven to 10 years, "but they actually keep it forever because they don’t know what will happen," says Dessy. "If they are sued, for example, records may prove that a particular drug reaction, foreseen by an individual, was not shared with those who decided to produce the drug. Increasingly, the responsible individual(s) as well as the company are being penalized.

Another reason original records are often kept is the present requirement to "certify and verify" that a piece of software has or hasn’t impacted the data. "The FDA doesn’t want the scientist to be able to delete any data," explains Dessy. Obviously, it’s illegal to change scientific data. "You also have to keep test results, whether you like them or not." But off-the-shelf software and operating systems may allow deletions. As a result, computers with zero-administration ability are being created for lab use. Many functions that home PC users take for granted are removed to assure the integrity of the data chain.

"Electronic lab notebooks are not new. People started talking about them in 1985. It is just beginning to come to fruition because of better data formatting."

"Things don’t happen instantaneously," says Dessy. "Sometimes you have to wait until there is generation of students who have been exposed enough to new technology to be willing to adopt it. If you are too early with an idea, it may not sell."

Dr. Dessy received the first American Chemical Society Award for Computers in Chemistry. You can learn more about the sociological, financial, educational, and political impact of the Internet from papers written by his Honors students, posted at http://www.chem.vt.edu/chem-dept/dessy/honors/papers.html.