Choosing a Library for Fragment Based Drug Discovery: Lessons Learned at Emerald BioStructures
Date: Aug 16, 2011
Time: 11:00 – 11:50 AM PDT
Speaker: Douglas R. Davies, PhD
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Fragment Based Drug Discovery (FBDD) is a proven technology which has impacted the development of several clinical candidate compounds. Fragment screening libraries have smaller compounds and fewer entities than high throughput screening collections, resulting in more efficient sampling of chemical space. Success is highly dependent not only on the qualities of the fragment library itself but also on the screening methodologies employed. Emerald BioStructures began development of a novel, metabolome-inspired fragment library called Fragments of Life™ (FOL) in 2006. The library has grown to a collection of ~2000 small molecules that includes biaryl protein structure mimetics and a “diversity set” of chemically tractable non-metabolite molecules. We have learned valuable lessons through our use of the FOL library for screening by X-ray diffraction and STD-NMR against more than 25 unique targets, including infectious disease targets, metalloenzymes, viral proteins and integral membrane receptors.
In this free 45 minute webinar we will discuss the following:
- Selecting the right fragment library for your FBDD project
- Practical aspects of fragment library handling and cocktailing
- Evaluating a crystal form for fragment tractability
- Soaking vs. Co-crystallization of protein FBDD targets
- Using STD-NMR for pre-screening fragment collections