AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Glucose-6-phosphate 1-dehydrogenase

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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 utilise our cutting-edge, exclusive workflow to develop focused 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

P11413

UPID:

G6PD_HUMAN

Alternative names:

-

Alternative UPACC:

P11413; D3DWX9; Q16000; Q16765; Q8IU70; Q8IU88; Q8IUA6; Q96PQ2

Background:

Glucose-6-phosphate 1-dehydrogenase plays a pivotal role in cellular metabolism by catalyzing the first step in the oxidative pentose-phosphate pathway. This enzyme is crucial for producing NADPH and pentose phosphates, essential for fatty acid and nucleic acid synthesis.

Therapeutic significance:

The enzyme's deficiency leads to non-spherocytic hemolytic anemia due to G6PD deficiency, characterized by acute hemolytic anemia, fatigue, and jaundice. Understanding the enzyme's role could pave the way for innovative treatments for this condition, which varies from asymptomatic to life-threatening, depending on the genetic variant.

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