Focused On-demand Library for Phosphatidate phosphatase LPIN1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

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

Q14693

UPID:

LPIN1_HUMAN

Alternative names:

Lipin-1

Alternative UPACC:

Q14693; A8MU38; B4DET9; B4DGS4; B4DGZ6; B5MC18; B7Z858; D6W506; E7ESE7; F5GY24; Q53T25

Background:

Lipin-1, encoded by the LPIN1 gene, serves as a crucial enzyme in lipid metabolism, catalyzing the conversion of phosphatidic acid to diacylglycerol. This process is pivotal for the biosynthesis of triglycerides and phospholipids, influencing fatty acid metabolism at various levels. Additionally, Lipin-1 plays a significant role in adipocyte differentiation and acts as a transcriptional coactivator in lipid metabolism gene expression, particularly within the PPARGC1A/PPARA regulatory pathway. Its presence is also noted at the mitochondrion outer membrane, contributing to mitochondrial fission.

Therapeutic significance:

The association of Lipin-1 with acute recurrent myoglobinuria, a condition marked by muscle pain, weakness, and potential renal failure, underscores its clinical importance. Understanding the multifaceted roles of Lipin-1 could pave the way for innovative therapeutic strategies targeting lipid metabolism disorders and mitochondrial dysfunctions.