Focused On-demand Library for Mannan-binding lectin serine protease 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

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

O00187

UPID:

MASP2_HUMAN

Alternative names:

MBL-associated serine protease 2; Mannose-binding protein-associated serine protease 2

Alternative UPACC:

O00187; A8K458; A8MWJ2; O75754; Q5TEQ5; Q5TER0; Q96QG4; Q9BZH0; Q9H498; Q9H499; Q9UBP3; Q9UC48; Q9ULC7; Q9UMV3; Q9Y270

Background:

Mannan-binding lectin serine protease 2 (MASP2), also known as MBL-associated serine protease 2, plays a crucial role in the immune system. It activates the complement system via mannose-binding lectin, leading to the cleavage and activation of C2 and C4, which are essential for the formation of C3 convertase.

Therapeutic significance:

MASP2 deficiency, a disorder characterized by autoimmune manifestations, severe infections, and chronic inflammation, is directly linked to mutations in the MASP2 gene. Targeting MASP2 could offer novel therapeutic approaches for treating this condition.