AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Mannan-binding lectin serine protease 1

Available from Reaxense
Predicted by Alphafold

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.

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 promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P48740

UPID:

MASP1_HUMAN

Alternative names:

Complement factor MASP-3; Complement-activating component of Ra-reactive factor; Mannose-binding lectin-associated serine protease 1; Mannose-binding protein-associated serine protease; Ra-reactive factor serine protease p100; Serine protease 5

Alternative UPACC:

P48740; A8K542; A8K6M1; B4E2L7; O95570; Q68D21; Q8IUV8; Q96RS4; Q9UF09

Background:

Mannan-binding lectin serine protease 1 (MASP-1) plays a pivotal role in the lectin pathway of complement, essential for innate immunity. It recognizes pathogens through sugar patterns, leading to the activation of MASP2 or C2, or directly activating C3, a crucial component of the complement system. MASP-1's alternative names include Complement factor MASP-3 and Mannose-binding protein-associated serine protease, highlighting its diverse functions in immune response and development.

Therapeutic significance:

MASP-1's involvement in 3MC syndrome 1, characterized by facial dysmorphism, craniosynostosis, and learning disability, underscores its potential as a therapeutic target. Understanding the role of MASP-1 could open doors to potential therapeutic strategies for treating or managing 3MC syndrome 1 and other complement-mediated disorders.

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