This is the first in a three-part series discussing chemical diversity.
In Part 1, we introduce the concept of diversity in the context of fragment screening libraries.
How does one understand Chemical Diversity?
Merriam-Webster dictionary defines diversity as: “an instance of being composed of differing elements or qualities".
In the context of screening libraries, we refer to chemical diversity as the diversity of the chemical composition for a set of compounds. However, the approaches and criteria for chemical diversity can be as diverse as the libraries themselves!
Interestingly, despite the strong emphasis placed on library diversity, there is actually no correlation between chemical properties and biological activity reported in the literature (1).
Why is diversity a defining characteristic of chemical libraries?
From our point of view, diversity is directly related to the efficiency of the library. This includes coverage of chemical s...
As fragment screening continues to grow in popularity and establish itself as an integral part of discovery research, the emergence of more and more compounds added to fragment library collections seems to grow exponentially. What once was an efficient means of effectively screening a target to provide information about its drugability or identify the unique building blocks of a clinical candidate, has now become diluted in a pool of tens or hundreds of thousands of compounds to endlessly screen.
Designing efficiency into any application should be one of the primary principles and only be modified when expanded scope adds additional information. When this simple required element is ignored or modified to adapt to an ever changing landscape of discovery research, the other primary principle that appears to be compromised is value. Value is the true measurement of success. The simplicity of design directly relates to the elegance of its footprint, regardless of its true complexity, an...