Towards the Next Generation of Crystal Structure Database
Research Scientist, Eli Lilly
Jeremy DESAPHY, Cen GAO, Jibo WANG
During the drug discovery phase, many crystal structures of a target in complex with several ligands are solved. Depending on the target, its flexibility, the binding site complexity,
it becomes rapidly difficult for one to get a clear and complete picture. When structure-based design projects arise, articulation of molecular hypotheses become more challenging, more
precise, and often requires a manual and time-consuming analysis. With the additional layer of inconsistencies on the protein side – insertion / deletion / mutation /
inconsistent numbering – it is necessary to create a new system that addresses such issues while opening the door to fast querying capabilities.
Over the last few years, technology has enabled a wider range of opportunities, leading to improve performance and ease to use. In this presentation, we will present our strategy to
provide a wider range of querying capabilities to both medicinal chemists and computational chemists. This new system automatizes some daunting tasks that computational chemist is
required to do while giving them the freedom to ask more complex questions. At last, we will present some applied examples of our work and future directions.