Focused On-demand Library for Adenylosuccinate lyase

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.

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 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 utilise our cutting-edge, exclusive workflow to develop 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.

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

P30566

UPID:

PUR8_HUMAN

Alternative names:

Adenylosuccinase

Alternative UPACC:

P30566; B0QY76; O75495; Q5TI34

Background:

Adenylosuccinate lyase, also known as Adenylosuccinase, plays a pivotal role in nucleotide metabolism by catalyzing key reactions in the synthesis of AMP and IMP, essential components of RNA and DNA. This enzyme facilitates the conversion of SAICAR to fumarate and aminoimidazole carboxamide, contributing to the de novo synthesis pathways of these nucleotides.

Therapeutic significance:

Adenylosuccinate lyase deficiency, a disorder resulting from mutations in the enzyme's gene, leads to significant neurological manifestations, including psychomotor delay, epilepsy, and autistic features. Understanding the enzyme's function could pave the way for innovative treatments targeting the metabolic pathway anomalies associated with this condition.