Focused On-demand Library for E3 SUMO-protein ligase NSE2

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.

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.

Our high-tech, dedicated method is applied to construct 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

Q96MF7

UPID:

NSE2_HUMAN

Alternative names:

E3 SUMO-protein transferase NSE2; MMS21 homolog; Non-structural maintenance of chromosomes element 2 homolog

Alternative UPACC:

Q96MF7; Q8N549

Background:

E3 SUMO-protein ligase NSE2, also known as MMS21 homolog, plays a pivotal role in DNA repair mechanisms, particularly in DNA double-strand break repair via homologous recombination. It functions as part of the SMC5-SMC6 complex, contributing to genomic stability and telomere maintenance. This protein is also involved in the sumoylation of various proteins, including components of the shelterin complex, which is crucial for telomere protection and length regulation.

Therapeutic significance:

Given its critical role in DNA repair and telomere maintenance, E3 SUMO-protein ligase NSE2's dysfunction is linked to Seckel syndrome 10, a disorder characterized by dwarfism, severe microcephaly, and intellectual disability. Understanding the role of E3 SUMO-protein ligase NSE2 could open doors to potential therapeutic strategies for treating or managing this syndrome.