AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Phosphatidate phosphatase LPIN1

Available from Reaxense
Predicted by Alphafold

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.

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 promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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

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.

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.

Looking for more information on this library or underlying technology? Fill out the form below and we'll be in touch with all the details you need.
Thank you! Your submission has been received!
Oops! Something went wrong while submitting the form.
No Spam. Cancel Anytime.