Focused On-demand Libraries - Receptor.AI 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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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 employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening 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 is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.


PARTNER
Receptor.AI
 
UPACC
Q14693

UPID:
LPIN1_HUMAN

ALTERNATIVE NAMES:
Lipin-1

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

BACKGROUND:
Phosphatidate phosphatase LPIN1, alternatively known as Lipin-1, is integral to the metabolism of fatty acids, facilitating the conversion of phosphatidic acid into diacylglycerol. This enzymatic activity is essential for the synthesis of triglycerides and various phospholipids, thereby controlling lipid levels within cells. Lipin-1's involvement extends to adipocyte differentiation and the modulation of lipid metabolism gene expression through its function as a nuclear transcriptional coactivator. Additionally, its role in mitochondrial fission highlights its importance in cellular energy dynamics.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in lipid metabolism and mitochondrial function, Lipin-1's link to myoglobinuria, characterized by muscle breakdown and potential kidney damage, highlights its therapeutic potential. Exploring Lipin-1's biological mechanisms offers promising avenues for the development of treatments for metabolic and mitochondrial disorders.

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