AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for E3 ubiquitin-protein ligase pellino homolog 2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

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 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

Q9HAT8

UPID:

PELI2_HUMAN

Alternative names:

RING-type E3 ubiquitin transferase pellino homolog 2

Alternative UPACC:

Q9HAT8; B2RDY5

Background:

E3 ubiquitin-protein ligase pellino homolog 2, also known as RING-type E3 ubiquitin transferase pellino homolog 2, plays a pivotal role in immune response regulation. It catalyzes the attachment of ubiquitin to substrate proteins, influencing TLR and IL-1 signaling pathways through interaction with IRAK kinases and TRAF6. This protein is crucial for IL1B-induced polyubiquitination of IRAK1 and NF-kappa-B activation, a key factor in inflammatory responses.

Therapeutic significance:

Understanding the role of E3 ubiquitin-protein ligase pellino homolog 2 could open doors to potential therapeutic strategies.

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