Our Client's discovery medicinal chemistry team routinely works with computational scientists to design and optimize chemical series. Chemists requested a tool that would allow them to better prepare for design meetings. A software tool that would be able to suggest how molecular properties change with a change in the onscreen structure. A live ideation and design environment connected to the corporate chemical registration system and the company's proprietary computational algorithms.
Three key requirements were:
- near-instant responsiveness and the ability to retrace one's steps,
- seamless connectivity to corporate data and predictive algorithms,
- functionality of the tool to be limited to what was requested.
Simpler can be better.
We worked with the Client's computational scientists to identify the algorithms already implemented in-house, that should be integrated into the tool. During the initial discussions it was pointed out to us that over-engineered commercial solutions would put a heavy support burden onto the onsite team. The Client knowingly requested a simple solution because it could be reliably supported by the available onsite resources in the computational group.
Collaboratively with our Client we designed a web application for live structure design and ideation. The application was implemented with Pipeline Pilot and is hosted on an already existing server. Medicinal chemists can now explore structural modifications to a chemical series interactively, using visualization tools and predictive algorithms developed by their computational colleagues. Saber Informatics helped put the two groups (chemists and comp scientists) closer together and increased their productivity.
