Focused On-demand Library for S-acyl fatty acid synthase thioesterase, medium chain

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q9NV23

UPID:

SAST_HUMAN

Alternative names:

Augmented in rheumatoid arthritis 1; Oleoyl-ACP hydrolase; Thioesterase 2; Thioesterase II; Thioesterase domain-containing protein 1

Alternative UPACC:

Q9NV23; Q5VUB6; Q9NUW1

Background:

The S-acyl fatty acid synthase thioesterase, medium chain, known by alternative names such as Augmented in rheumatoid arthritis 1, Oleoyl-ACP hydrolase, and Thioesterase domain-containing protein 1, plays a crucial role in lipid metabolism. It is instrumental in the release of free fatty acids from fatty acid synthase (FASN), showcasing broad substrate specificity. This enzyme facilitates the production of a variety of free fatty acids, with chain lengths ranging from 10 to 16 carbon atoms (C10 - C16).

Therapeutic significance:

Understanding the role of S-acyl fatty acid synthase thioesterase, medium chain, could open doors to potential therapeutic strategies. Its pivotal function in lipid metabolism makes it a compelling target for the development of treatments for metabolic disorders.