Focused On-demand Library for 1-acylglycerol-3-phosphate O-acyltransferase ABHD5

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 high-tech, dedicated method is applied to construct targeted 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.

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

Q8WTS1

UPID:

ABHD5_HUMAN

Alternative names:

Abhydrolase domain-containing protein 5; Lipid droplet-binding protein CGI-58

Alternative UPACC:

Q8WTS1; B2R9K0; Q9Y369

Background:

1-acylglycerol-3-phosphate O-acyltransferase ABHD5, also known as Abhydrolase domain-containing protein 5 and Lipid droplet-binding protein CGI-58, plays a pivotal role in lipid metabolism. It catalyzes the transfer of acyl groups to lysophosphatidic acid, contributing to phosphatidic acid biosynthesis and the regulation of triacylglycerol storage. ABHD5 is involved in keratinocyte differentiation and lipid droplet fusion, highlighting its multifunctional nature.

Therapeutic significance:

ABHD5's mutation is linked to Chanarin-Dorfman syndrome, a disorder characterized by lipid metabolism abnormalities and multisystemic triglyceride accumulation. Understanding ABHD5's role could pave the way for innovative treatments for this syndrome and potentially other lipid-related disorders.