AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for ATPase GET3

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

O43681

UPID:

GET3_HUMAN

Alternative names:

Arsenical pump-driving ATPase; Arsenite-stimulated ATPase; Guided entry of tail-anchored proteins factor 3, ATPase; Transmembrane domain recognition complex 40 kDa ATPase subunit; hARSA-I; hASNA-I

Alternative UPACC:

O43681; A6NHP8; A8K740; Q53FC6; Q92849

Background:

ATPase GET3, known by alternative names such as Arsenical pump-driving ATPase and Guided entry of tail-anchored proteins factor 3, ATPase, plays a crucial role in the post-translational delivery of tail-anchored proteins to the endoplasmic reticulum. It binds selectively to the transmembrane domain of these proteins, facilitating their insertion into the endoplasmic reticulum membrane, a process regulated by ATP binding and hydrolysis.

Therapeutic significance:

Given its involvement in dilated cardiomyopathy, 2H, a disorder leading to congestive heart failure and arrhythmia, understanding the role of ATPase GET3 could open doors to potential therapeutic strategies.

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