Focused On-demand Library for Adenylosuccinate synthetase isozyme 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We employ our advanced, specialised process to create targeted 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.

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

Q8N142

UPID:

PURA1_HUMAN

Alternative names:

Adenylosuccinate synthetase, basic isozyme; Adenylosuccinate synthetase, muscle isozyme; Adenylosuccinate synthetase-like 1; IMP--aspartate ligase 1

Alternative UPACC:

Q8N142; Q86TT6; Q8N714

Background:

Adenylosuccinate synthetase isozyme 1 plays a pivotal role in the purine nucleotide cycle, crucial for regulating nucleotide levels across tissues. It catalyzes the conversion of IMP to AMP, impacting glycolysis and ammoniagenesis. Known by various names including Adenylosuccinate synthetase, muscle isozyme, it underscores the enzyme's significance in muscle function.

Therapeutic significance:

Linked to Myopathy, distal, 5, a muscular disorder marked by progressive weakness and atrophy, particularly in the lower limbs, understanding Adenylosuccinate synthetase isozyme 1's function could unveil new therapeutic avenues. Its involvement suggests potential strategies for addressing muscle degeneration.