AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for E3 ubiquitin-protein ligase RNF144A

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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.

We use our state-of-the-art dedicated workflow for designing focused 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.

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

P50876

UPID:

R144A_HUMAN

Alternative names:

RING finger protein 144A; UbcM4-interacting protein 4; Ubiquitin-conjugating enzyme 7-interacting protein 4

Alternative UPACC:

P50876; D6W4Y6; Q585H5

Background:

E3 ubiquitin-protein ligase RNF144A, also known as RING finger protein 144A, UbcM4-interacting protein 4, and Ubiquitin-conjugating enzyme 7-interacting protein 4, plays a crucial role in protein ubiquitination. It accepts ubiquitin from E2 ubiquitin-conjugating enzymes UBE2L3 and UBE2L6 and transfers it to targeted substrates, facilitating the ubiquitination and degradation of the DNA damage kinase PRKDC.

Therapeutic significance:

Understanding the role of E3 ubiquitin-protein ligase RNF144A could open doors to potential therapeutic strategies.

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