How can we more quickly and efficiently extract the rich complexity of information and knowledge embodied in the three-dimensional structure of a protein-ligand complex? In the February 2015 toolkit release OpenEye extends the ability to represent complex, three-dimensional protein-ligand structures in two dimensions with the deployment of Ligand Depiction in Proteins, LDiP 1.0. This will save medicinal chemists and protein biophysicists countless hours staring at lists of complexes in 3D molecule viewers, instead enabling them to focus quickly on key compounds, key interactions or key properties. Example output from LDiP is shown in Figure 1. The emphasis is on clarity and immediacy of representation, without sacrifice of important information.
[application science, Grapheme TK, OEDocking, Python, ROCS]