Focused On-demand Library for Fumarylacetoacetase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P16930

UPID:

FAAA_HUMAN

Alternative names:

Beta-diketonase; Fumarylacetoacetate hydrolase

Alternative UPACC:

P16930; B2R9X1; D3DW95; Q53XA7

Background:

Fumarylacetoacetase, also known as Beta-diketonase, plays a crucial role in the metabolic breakdown of tyrosine, an amino acid vital for human health. This enzyme's function is pivotal in preventing the accumulation of toxic substances within the liver and kidneys, which can lead to severe metabolic disorders.

Therapeutic significance:

The enzyme's deficiency is directly linked to Tyrosinemia 1, a metabolic disorder characterized by elevated tyrosine levels, leading to liver and kidney damage, and severe health issues such as hepatic necrosis and renal tubular injury. Understanding the role of Fumarylacetoacetase could pave the way for innovative treatments, including enzyme replacement therapies and gene editing techniques, offering hope for patients suffering from this debilitating condition.