Focused On-demand Library for Fatty acid 2-hydroxylase

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q7L5A8

UPID:

FA2H_HUMAN

Alternative names:

Fatty acid alpha-hydroxylase; Fatty acid hydroxylase domain-containing protein 1

Alternative UPACC:

Q7L5A8; B7Z8T6; O75213; Q96DK1; Q9H1A5

Background:

Fatty acid 2-hydroxylase, also known as Fatty acid alpha-hydroxylase or Fatty acid hydroxylase domain-containing protein 1, plays a pivotal role in lipid metabolism. It catalyzes the hydroxylation of free fatty acids at the C-2 position, producing 2-hydroxy fatty acids. These hydroxylated fatty acids are crucial components of sphingolipids and glycosphingolipids, found abundantly in neural tissue and the epidermis. The enzyme's activity is essential for the synthesis of galactosphingolipids in the myelin sheath and for the formation of epidermal lamellar bodies, vital for skin permeability.

Therapeutic significance:

The enzyme's link to Spastic paraplegia 35, a neurodegenerative disorder, underscores its therapeutic significance. Understanding the role of Fatty acid 2-hydroxylase in this condition could pave the way for novel therapeutic strategies, potentially offering relief to patients suffering from this debilitating disease.