Effective Exploration of Chemical Space in Hit-Finding
Thursday, April 18, 2019 at 2:00-3:00 pm ET
Session 4 of the 2019 Drug Design and Delivery Symposium
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
- Biased Complement Diversity Selection for Effective Exploration of Chemical Space in Hit-Finding Campaigns - Article from the Journal of Chemical Information and Modeling by Johanna “Hanneke” Jansen
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