AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Stearoyl-CoA desaturase 5

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our top-notch dedicated system is used to design specialised 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.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q86SK9

UPID:

SCD5_HUMAN

Alternative names:

Acyl-CoA-desaturase 4; HSCD5; Stearoyl-CoA 9-desaturase; Stearoyl-CoA desaturase 2

Alternative UPACC:

Q86SK9; B2RPG0; Q4W5Q5; Q8NDS0; Q9H7D1

Background:

Stearoyl-CoA desaturase 5, also known as Acyl-CoA-desaturase 4, HSCD5, Stearoyl-CoA 9-desaturase, and Stearoyl-CoA desaturase 2, plays a pivotal role in fatty acid metabolism. It introduces the first double bond into saturated fatty acyl-CoA substrates, such as palmitoyl-CoA and stearoyl-CoA, leading to the production of unsaturated fatty acids. This enzyme is crucial for the regulation of lipid composition and fluidity in cell membranes. Additionally, it is involved in neuronal cell proliferation and differentiation, influencing key signaling pathways.

Therapeutic significance:

The association of Stearoyl-CoA desaturase 5 with autosomal dominant deafness, type 79, underscores its clinical relevance. This condition, characterized by progressive sensorineural hearing loss, highlights the enzyme's potential as a therapeutic target. Understanding the role of Stearoyl-CoA desaturase 5 could open doors to potential therapeutic strategies, especially in the context of sensory deficits.

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