Bringing Computational Chemistry Capabilities into the Hands of Medicinal Chemists
During the optimization of hit/lead compounds, medicinal chemistry teams operate on a "design-synthesis-test" cycle where novel structural hypotheses are constantly generated and evaluated. During this iterative process good design ideas are identified and incrementally evolved into better ones. Many state of the art computational chemistry techniques, from predictive methodologies to 3D modeling to synthesis evaluation can be applied during the design stage to increase the possibility of success. Traditionally, these computational evaluations are done by computational chemistry specialists supporting these projects. Over the last few years, an increasing number of computational chemistry technologies and tools have improved both in performance and ease of use. This improvement creates opportunities for wider deployment and use, for example among non-computational chemistry experts. In this presentation we present our efforts to transform computer-aided drug design at Eli Lilly by engaging medicinal chemists as end users of these tools with computational chemists assuming an advisory/supporting role. In our experience this setting can create efficiencies during design and free up computational chemistry specialists to solve more challenging problems. Over the last few years, we have focused on building infrastructure/interfaces to facilitate this transition. In this talk, we are sharing our strategy, present the progress we have made through examples of our work and point out our future directions.