Focused On-demand Library for Mas-related G-protein coupled receptor member X2

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.

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

Fig. 1. The sreening workflow of Receptor.AI

This process includes extensive molecular simulations of the receptor in its native membrane environment, along with ensemble virtual screening that accounts for its conformational mobility. In the case of dimeric or oligomeric receptors, the entire functional complex is modelled, identifying potential binding pockets on and between the subunits to encompass all possible mechanisms of action.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q96LB1

UPID:

MRGX2_HUMAN

Alternative names:

Alternative UPACC:

Q96LB1; B5B0C7; Q4QXW4; Q4QXW7; Q4QXX0; Q4QXX2; Q4QXX3; Q4QXX4; Q4QXX6; Q4QXX7; W8W3L5

Background:

Mas-related G-protein coupled receptor member X2 (MRGPRX2) is a mast cell-specific receptor that plays a pivotal role in recognizing and binding a variety of ligands, including cationic amphiphilic drugs, peptides, and alkaloids. Its ability to bind compounds with a cyclized tetrahydroisoquinoline structure, such as non-steroidal neuromuscular blocking drugs, underscores its significance in mediating pseudo-allergic reactions through histamine release, inflammation, and airway contraction.

Therapeutic significance:

Understanding the role of Mas-related G-protein coupled receptor member X2 could open doors to potential therapeutic strategies. Its involvement in mediating pseudo-allergic reactions presents a unique opportunity for developing targeted treatments that could mitigate adverse reactions to certain drugs and allergens.