Focused On-demand Library for Deubiquitinase MYSM1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q5VVJ2

UPID:

MYSM1_HUMAN

Alternative names:

Myb-like, SWIRM and MPN domain-containing protein 1

Alternative UPACC:

Q5VVJ2; A8KA54; B3KX65; Q68DD3; Q6AI53; Q7Z3G8; Q96PX3

Background:

Deubiquitinase MYSM1, also known as Myb-like, SWIRM and MPN domain-containing protein 1, is a metalloprotease with deubiquitinase activity crucial for hematopoietic stem cell function, blood cell production, and immune response. It plays a pivotal role in B-cell antigen response maturation, innate immunity repression, and autoimmunity prevention. MYSM1 is involved in critical cellular processes, including the deubiquitination of TRAF3 and TRAF6 complexes, attenuation of NOD2-mediated inflammation, and suppression of the CGAS-STING1 signaling pathway.

Therapeutic significance:

Given its significant role in hematopoietic stem cell function and immune response regulation, Deubiquitinase MYSM1 is linked to Bone marrow failure syndrome 4 (BMFS4), a condition characterized by anemia, leukopenia, and developmental anomalies. Understanding the role of Deubiquitinase MYSM1 could open doors to potential therapeutic strategies for treating BMFS4 and related hematopoietic and immune disorders.