Focused On-demand Library for Enolase-phosphatase E1

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9UHY7

UPID:

ENOPH_HUMAN

Alternative names:

2,3-diketo-5-methylthio-1-phosphopentane phosphatase; MASA homolog

Alternative UPACC:

Q9UHY7; Q7Z4C5; Q9BVC2

Background:

Enolase-phosphatase E1, also known as 2,3-diketo-5-methylthio-1-phosphopentane phosphatase and MASA homolog, plays a crucial role in cellular metabolism. It catalyzes key steps in the conversion of 2,3-diketo-5-methylthiopentyl-1-phosphate into acireductone, a pivotal intermediate in methionine salvage pathway. This pathway is essential for the regeneration of methionine from methylthioadenosine, highlighting the enzyme's significance in maintaining cellular methionine levels and by extension, S-adenosylmethionine, which is critical for a myriad of methylation reactions.

Therapeutic significance:

Understanding the role of Enolase-phosphatase E1 could open doors to potential therapeutic strategies.