Focused On-demand Library for Stearoyl-CoA desaturase

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.

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.

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 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

O00767

UPID:

SCD_HUMAN

Alternative names:

Acyl-CoA desaturase; Delta(9)-desaturase; Fatty acid desaturase

Alternative UPACC:

O00767; B2R5U0; D3DR68; Q16150; Q53GR9; Q5W037; Q5W038; Q6GSS4; Q96KF6; Q9BS07; Q9Y695

Background:

Stearoyl-CoA desaturase, known by alternative names such as Acyl-CoA desaturase and Fatty acid desaturase, plays a pivotal role in lipid metabolism. It introduces the first double bond into saturated fatty acyl-CoA substrates, including palmitoyl-CoA and stearoyl-CoA, leading to the production of unsaturated fatty acids. This enzyme is crucial for the biosynthesis of membrane phospholipids, cholesterol esters, and triglycerides, and it significantly influences lipid biosynthesis, mitochondrial fatty acid oxidation, and body energy homeostasis.

Therapeutic significance:

Understanding the role of Stearoyl-CoA desaturase could open doors to potential therapeutic strategies.