February 27, 2017

PART 3: How diverse are Zenobia's libraries?

This is the last in a three-part series discussing Chemical Diversity in fragment library design.  In Part 1, we introduced the concept of diversity in the context of fragment screening libraries. In Part 2, we discussed different measures of diversity and the pros and cons of each in fragment library design.

We view diversity as a measure of the efficiency of the library (hits obtained per compound screen) and the ability to provide of a diverse range of starting points for synthesis. A diverse set of starting points mitigates risk during the optimization process due to scaffold-associated toxicity/pharmacokinetic issues or unforeseen patent conflicts.  As such, we view diversity of the compound cores as a primary measure of diversity with slightly different design strategies used for each library.

We define diversity using an internally derived coefficient Zen-DC which is the number of cores in the library divided by the number of unique core...

February 1, 2017

PART 2: What are the parameters for evaluating diversity?

This is the second in a three-part series discussing chemical diversity. In part 1, we introduced the concept of diversity in the context of fragment screening libraries. In this part, we will discuss common measures of diversity and the pros and cons of each in fragment library design. We view diversity as a measure of the efficiency of the library (hits obtained per compound screen) and the ability to provide of a broad range of starting points for synthesis. A diverse set of starting points mitigates risks during the optimization process that may arise from scaffold-associated toxicity/pharmacokinetic issues or unforeseen patent conflicts.  

Chemical property diversity

Chemical property range is a common measure of fragment library diversity and has its historical context in Lipinski’s original Rule of Five and the more recent “Rule of Three” refinement for fragments. This measure includes the distribution of a range of properti...

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