Finding Novel Ideas Through Both Ligand- and Target-based Discovery

Certara’s Muse Invent and a custom scoring function helped chemists differing needs to achieve faster discovery of innovative, realistic leads

Discovery chemists at a large life sciences company needed to improve both speed and novelty in their generation of fresh ideas. When Certara® scientific consultants demonstrated the Muse® Invent™ molecular design workflow, they saw an exciting and promising opportunity.

The discovery team decided to test Muse Invent on two projects with different business needs, both requiring different approaches. The first project needed to gain freedom to operate in intellectual property (IP) space while preserving the ligand’s mode of action and activity. Scientists sought new ideas that preserve ligand functionality while replacing the scaffold. On the second project, existing ideas had become stuck, and new compounds were desperately needed. The goal was to optimize ligand side chains for filling unoccupied parts of a hydrophobic cavity in a known target receptor. The team sought an extensible solution they could continue to develop as needs evolved—using their preferred scripting language.

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