Over the course of my 25 year career as a medicinal chemist, cheminformatics (or what we now call cheminformatics) has evolved from rudimentary chemistry databases, to highly sophisticated software suites with ever more powerful means of visualizing and analyzing large chemistry-rich datasets. At the same time, the proliferation of data generation across a wide array of biological and physical parameters, and the availability of ever larger compound collections, has created an explosion in the volume and breadth of data that is available to the drug designer. With both of these trends likely to continue, we are persistently confronted with a fundamental question: How do we make the best use of all of the data that we have at our disposal? My presentation will attempt to review this evolution from the perspective of an end-user, highlighting the opportunities and challenges that we still face as we seek to continually refine the quality of our decision-making in choosing what molecules to make.
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