What is Crystallographic Screening? Crystallographic screening is a method used to detect ligands that bind to a target protein. What makes this metod special is that it also provides structural data about the binding location and interactions between the ligand and protein. The crystal itself has the protein molecules lined up in an ordered array with large solvent channels so that ligands can soak in and bind to sites on the crystallized protein. This method is exceptionall

PART 1: What is Chemical Diversity? 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

The "Guideline of Two" Over the past decade, a number of rules and calculated metrics have arisen in drug discovery. In particular, the Rule of Three (RO3) is most commonly used as a filter to generate a "fragment library" from a larger compound collection. However: Rules evolve over time to reflect data and experiences Issues can arise from universally applying rules to all situations Emerging data has shown that a simple filter of compound libraries to generate a "RO3 frag

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