Effective Exploration of Chemical Space in Hit-Finding

ACS Webinars

In order to explore chemical space effectively you must clearly articulate the desired quality and objectives of your hit-finding effort. In addition, your explorations will benefit from a willingness to complement available knowledge with a sampling of chemical diversity.

Join Johanna “Hanneke” Jansen, Director at the Novartis Institutes for BioMedical Research as she discusses the concept of “quality” in the context of hit-finding and the balance that many drug discovery projects seek between quality and diversity. During this free interactive broadcast, you will learn about a general workflow that guides compound selections from large compound archives with opportunities to bias the selections with available knowledge in order to improve hit quality while still effectively sampling the accessible chemical space. The results from three project applications will exemplify the effectiveness of the approach, which is available as a KNIME workflow named Biased Complement Diversity (BCD).

What You Will Learn

  • Quality means different things for different projects
  • Increasing hit-quality typically results in decreasing total number of primary hits
  • The BCD workflow frees up brain power for effective discovery


Additional Resources

Meet the Experts

Johanna “Hanneke” Jansen
Novartis Institutes for Biomedical Research

Zoe Cournia
Biomedical Research Foundation Academy of Athens

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