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Case Study: Finding EGFR Inhibitors

A case study using CHEESE similarity search to find new inhibitors of the human Epidermal Growth Factor Receptor (EGFR).

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To show the potential application of our tool, we performed a case study where we worked with the human Epidermal Growth Factor Receptor (EGFR). The EGFR has more than 3000 inhibitors in the ZINC15 database.

Methodology & results

  • Searched 100 randomly selected inhibitors using our tool
  • Found at least one new inhibitor for 14 of the query inhibitors
  • Discovered 5 new inhibitors from a single query inhibitor
  • Some newly found inhibitors were highly similar in 3D Shape and Electrostatic similarity

Takeaway

This shows that our tool is able to find molecules with similar binding properties and is very promising to find new inhibitors for a target.

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Case studies, benchmarks, and worked examples for the CHEESE platform.

Benchmarks & Property Prediction

ADMET property prediction on the TDC benchmarks and evaluation of CHEESE search against state-of-the-art methods.

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Methodology & results