Focused On-demand Library for Triokinase/FMN cyclase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted libraries.

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q3LXA3

UPID:

TKFC_HUMAN

Alternative names:

Bifunctional ATP-dependent dihydroxyacetone kinase/FAD-AMP lyase (cyclizing)

Alternative UPACC:

Q3LXA3; Q2L9C1; Q53EQ9; Q9BVA7; Q9H895

Background:

The Triokinase/FMN cyclase, encoded by the gene with accession number Q3LXA3, exhibits dual functionality. It catalyzes the phosphorylation of dihydroxyacetone and glyceraldehyde, alongside the splitting of ribonucleoside diphosphate-X compounds, with FAD being the prime substrate. This protein also plays a role in repressing IFIH1-mediated cellular antiviral responses, showcasing its multifaceted involvement in cellular metabolism and immune regulation.

Therapeutic significance:

Triokinase/FMN cyclase deficiency syndrome, an autosomal recessive disorder characterized by cataracts, developmental delay, potential cerebellar hypoplasia, liver dysfunction, microcytic anemia, and fatal cardiomyopathy following febrile illness, is directly linked to mutations in the gene encoding this protein. Understanding the intricate roles of Triokinase/FMN cyclase could pave the way for innovative therapeutic strategies targeting these severe manifestations.