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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages 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.