In 1965 artificial intelligence researcher Edward Feigenbaum, chemist Carl Djerassi, and molecular biologist Joshua Lederberg, began their collaboration at Stanford University on Dendral, a long-term pioneer project in artificial intelligence that is considered the first computer software expert system.
"In the early 1960s, Joshua Lederberg started working with computers and quickly became tremendously interested in creating interactive computers to help him in his exobiology research. Specifically, he was interested in designing computing systems that to help him study alien organic compounds. As he was not an expert in either chemistry or computer programming, he collaborated with Stanford chemist Carl Djerassi to help him with chemistry, and Edward Feigenbaum with programming, to automate the process of determining chemical structures from raw mass spectrometry data. Feigenbaum was an expert in programming languages and heuristics, and helped Lederberg design a system that replicated the way Carl Djerassi solved structure elucidation problems. They devised a system called Dendritic Algorithm (Dendral) that was able to generate possible chemical structures corresponding to the mass spectrometry data as an output" (Wikipedia article on Dendral, accessed 12-22-2013).
Lindsay, Buchanan, Feigenbaum, Lederberg, Applications of Artificial Intelligence for Organic Chemistry. The DENDRAL Project (1980).
Lederberg, HPP-64-1 DENDRAL-64-A system for computer construction, enumeration and notation of organic molecules as three structures and cyclic graphs. Interim report to the National Aeronautics and Space Administration, December 15, (1964).