Focused On-demand Library for SAM and SH3 domain-containing protein 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

O94885

UPID:

SASH1_HUMAN

Alternative names:

Proline-glutamate repeat-containing protein

Alternative UPACC:

O94885; Q5TGN5; Q8TAI0; Q9H7R7

Background:

The SAM and SH3 domain-containing protein 1, also known as Proline-glutamate repeat-containing protein, plays a pivotal role in NF-kappa-B signaling, particularly following TLR4 activation. It serves as a scaffold molecule, assembling a complex that includes TRAF6, MAP3K7, CHUK, and IKBKB, which is crucial for NF-kappa-B signaling activation. Additionally, it is involved in regulating cell mobility, including endothelial cell migration in response to lipopolysaccharide (LPS) and melanocyte migration in the epidermis, affecting skin pigmentation.

Therapeutic significance:

Given its involvement in dyschromatosis universalis hereditaria 1 and cancer, alopecia, pigment dyscrasia, onychodystrophy, and keratoderma, understanding the role of SAM and SH3 domain-containing protein 1 could lead to novel therapeutic strategies for these conditions. Its regulatory function in NF-kappa-B signaling and cell mobility presents potential targets for intervention in pigmentary disorders and related systemic complications.