Thermo Fisher Unveils Maybridge Ro3 Diversity Fragment Library

Thermo Fisher Scientific said that the new library has been computationally engineered to build on the customer-driven features of the original Maybridge Ro3 Library, such as ‘Rule of Three’ (Ro3) compliance, pharmacophoric enrichment and quality assurance of at least 95%.

Thermo Fisher Scientific stated that full Ro3 compliance means that all 1,500 fragments have the physicochemical properties that increase the probability of successful hits. The portfolio also provides access to analogues for fragment hopping, as well as reactive analogues for rapid hit evolution and derivatisation.

Consequently, the Maybridge fragments provide an ideal starting point for a lead-optimisation, structure-based drug discovery programme and the evolution of a new molecule in the drug discovery process.

Thermo Fisher Scientific claimed that every fragment in the new Maybridge library has been experimentally triaged to assure solubility in both DMSO (200mM) and aqueous phosphate buffer (1mM).

Additionally, fragment hits with poor aqueous solubility are also more likely to produce evolved analogues with inferior ADME properties. The Maybridge Ro3 Diversity Fragment Library mitigates all such issues.

When building the new Maybridge library, Maybridge scientists applied daylight-based structural fingerprinting techniques (1024bit length) to an Ro3 compliant set of 8,000 fragments and the fingerprinted set then clustered using industry standard clustering software (DBClus). The resulting representative set of 1,500 molecules consists of 819 cluster centroids and 690 singletons at a Tanimoto level of 0.66.

Simon Pearce, product manager of Maybridge, said: “As the field of fragment–based drug discovery continues to mature there is an increasing need to gain access to fragments of good quality.

“Our Maybridge Fragment Range has grown with the technology over the past six years, as structure-based techniques such as NMR become more central to the drug discovery process.”