Placing modeling tools in the hands of synthetic chemists provides a mechanism for immediate feedback on proposed compounds, resulting in rapid refinement of nascent designs, and thus increasing the pace of potentially significant impacts on drug discovery. Existing tools for design screening are tied to license-based software, severely restricting their availability and utility. We will present our new open-source web tool for such screening, which uses smina, RDKit, and chemalot for docking, shape, and strain energy calculations. Our web tool provides users with a 3D overlay of their proposed compounds relative to a reference target-ligand complex and also generates a table with key information relating these designs to the other proposed and synthesized compounds within the same project. In addition, we will present our new open-source tool for tracking novel compound proposals within a project. New designs are uploaded and immediately accessible to all members of the project team. By utilizing RDKit/chemalot for physiochemical property calculations, our web-based design tracker enables prioritization of designs as well as tracking of the rationale for each design through the entire timeline of the project. Common or recurring design themes that emerge from this tracking may then be tagged for follow-up. Implementing design tools and tracking as part of the discovery workflow will encourage and empower chemists to rapidly test hypotheses with minimal resource use, facilitate exploration of novel chemical space, and foster collaborative, team-driven drug discovery. These open-source web-based tools for ligand modeling and design tracking are available on GitHub.

Open-source web tools for modeling and design tracking: Workflows facilitating collaborative drug discovery

255th National Meeting (2018)

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