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ThemePair™ Libraries bridge gap between fragments and hits

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BioFocus has announced the launch of ThemePair™ Library, which is designed to find ligands that bind to proteins without having to invest in specialised structural biology assay techniques.
ThemePair™ libraries of low molecular weight compounds bridge the gap between screening very small molecular weight ligands ("fragments"), which requires structure-based assays to show any affinity at millimolar concentrations, and the screening of higher molecular weight compounds which often require very large numbers of such compounds to be screened at low micromolar concentrations to find hits.

In contrast, low molecular weight compounds created using the paired monomer approach (ThemePair™) can be readily screened for activity using standard bio-assays at high concentrations due to a particular focus on the solubility of the low molecular weight ThemePairTM compounds.
In developing its latest library, BioFocus has used knowledge gained from its design of the SoftFocus® libraries, coupled to seven years of successful drug discovery.

Each of the 10 different scaffolds in the 500 member ThemePair™ library has been extensively elaborated in one position with either an amine or aryl group.

These substituents have been chosen to enable the exploration of a wide range of characteristics, including: steric; electronic factors and the ability to form H-bonds.

However, the substituents have been chosen to generate only low molecular weight products (mostly less than 300 daltons) which assist in producing compounds with good solubility and thus having a better chance of being screened at high concentrations.

During library validation, a subset of the library has indeed been proven to have excellent measured solubility.
According to Phil Dudfield, Director of Discovery Products, at BioFocus, "We have developed this approach to ligand discovery in order to allow drug researchers to strike a balance between fragments, which typically need X-ray crystallography or NMR-based screening, and conventional libraries, which comprise a large number of compounds to screen.”

“This unique concept, which is founded on our proven drug discovery capabilities, creates a genuine new entry point into ligand binding studies."