In the early days of drug discovery, medicinal chemists tracked the trends they observed in activity with changes in chemical structure, i.e. structure-activity relationships. Later, it was realized that the art and science of drug discovery could be improved by converting these structure-activity relationships into more quantitative computational models to guide future design. Not only was this a pioneering idea, but one of those pioneers, Yvonne Connolly Martin, was also a pioneer in another sense, i.e. she was a woman in an almost exclusively male field. Fortunately for those of us who have followed in her footsteps, she didn’t let that daunt her. In 1975, she co-organized the first Gordon Research Conference on Quantitative Structure-Activity Relationships (QSAR) and, in 1978, she wrote a seminal book on QSAR titled “Quantitative Drug Design: A Critical Introduction”. In the years since, she has not only continued to contribute to the development of this field and the scientific discourse around computer-aided drug design, but she has also inspired and mentored many young scientists, particularly women. This talk will show how the tiny “acorn” of an idea that we could better quantitate and model the drug design process has grown into a “mighty oak” where design is front and center in the drug industry as part of a Design-Make-Test iterative cycle. This will be illustrated with specific design examples from drug targets that have been pursued and with computational models/tools that have been developed at Merck Research Laboratories. What kind of seeds might we want to plant for the next crop of trees?

Impact of quantitative drug design:  Mighty oaks from little acorns grow

253rd National Meeting (2017)

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