AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Ubiquitin thioesterase OTU1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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 employ our advanced, specialised process to create targeted 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

Q5VVQ6

UPID:

OTU1_HUMAN

Alternative names:

DUBA-8; HIV-1-induced protease 7; OTU domain-containing protein 2

Alternative UPACC:

Q5VVQ6; B2RNX3; Q5VVQ5; Q6ZRS6; Q86T63; Q9P1L8

Background:

Ubiquitin thioesterase OTU1, also known as DUBA-8, HIV-1-induced protease 7, and OTU domain-containing protein 2, plays a crucial role in cellular processes through its hydrolase activity. It is instrumental in the endoplasmic reticulum-associated degradation (ERAD) pathway, targeting misfolded lumenal proteins by trimming ubiquitin chains to facilitate their processing. This protein is adept at hydrolyzing 'Lys-27'-, 'Lys-29'-, and 'Lys-33'-linked polyubiquitin chains, as well as 'Lys-11'-linked chains, showcasing its versatility in ubiquitin chain recognition and cleavage. Its function extends to macroautophagy, particularly in the clearance of damaged lysosomes, by recruiting essential proteins to ubiquitin-decorated lysosome membranes, thus promoting autophagosome formation.

Therapeutic significance:

Understanding the role of Ubiquitin thioesterase OTU1 could open doors to potential therapeutic strategies. Its involvement in critical cellular degradation pathways and autophagy highlights its potential as a target for modulating these processes in disease states.

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