Visualization is by far the most critical element in computer-aided drug design. Not only does ist provide access to the data in a comprehensible form, this way giving rise to a deeper understanding, but also 'visual inspection' is the opportunity for the medicinal chemist and modeler to bring in their experience to prioritize the most promising looking compounds. Particularly in structure-based drug design the data is quite complex. Most viewers operate in 3D and work with translucent surfaces, clipping planes and other means of highlighting for ease of access. However, whenever the chemistry-team goes to the white board sketches will be drawn and ideas will be brainstormed about in 2D. A flat view on the structure at hand is simply a lot easier to handle. We support this need with an algorithm that automatically generates 2D diagrams of protein ligand complexes. It highlights interactions and shows not only the ligand but also the amino acid residues that form hydrogen-bonds in atomic detail. As the generation of an image takes only split-seconds, it can not only be be used to look at the co-crystal structure of the latest lead compound, but may also be used to visualize results from virtual screening on-the fly.

Less is more: Visualizing protein-ligand complexes in 2D

244th National Meeting (2012)

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