Fragment Screening

Fragment Screening

Emerald delivers lead compounds for our collaborators’ drug discovery programs using structural information as a guide. Through our Fragments of Life™ (FOL™) technology we offer much more than sets of 3D coordinates for your protein and ligand. We provide the flexibility to leverage structural information at almost any stage of drug discovery, deliver more high-quality starting points and options, and guide you every step of the way.

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Fragments for Lead Optimization

Our unique FOL™ library is designed to interact efficiently with proteins. The fragments are highly amenable to lead optimization. Fragment-based drug design (FBDD) is a proven approach with a growing track record of contributing structural data of compounds now progressing through clinical trials. Although smaller and generally weaker in affinity than lead compounds, fragment screening hits tend to be more efficient binders than hits from traditional high-throughput screening (HTS) methods, making them valuable, versatile starting points for chemical diversification. Our tools secure intellectual property (IP) space, provide pharmacophore data, and back-up compounds. Our capabilities allow us to drive chemistry efforts to elaborate fragment hits to leads.

A Novel Approach

Our Fragments of Life™ (FOL™) technology represents a novel approach to fragment-based lead discovery and optimization. FOL™ is more than just a fragment library. It’s a sound approach to identifying key starting point ligand architectures that have high ligand efficiency for binding to the target of interest.

Fragments Of Life Ligand Library

Our unique FOL library provides critical starting points for lead compounds based on metabolites found naturally in cells. Optimized for quality hits and leads, our FOL:

  • Capitalizes on the fact that proteins have evolved binding surfaces interacting with myriad naturally occurring small molecules
  • Contains >1500 naturally occurring metabolites/derivatives of metabolites and protein mimetics
  • Follows “Rule of 3” guidelines, tending toward more water solubility
    - Average molecular weight: 182.5
    - Average cLogP: 0.96
    - Less than 3 hydrogen bond donors or acceptors per molecule

Collaborate With Emerald BioStructures

We offer expert project management and deliver proven success in accelerating drug discovery programs, including delivery of clinical compounds. FOL is a proven, integrated approach that focuses on both the target and ligand perspectives.