Focused On-demand Library for Polyphosphoinositide phosphatase

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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


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.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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.


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
Q92562

UPID:
FIG4_HUMAN

ALTERNATIVE NAMES:
Phosphatidylinositol 3,5-bisphosphate 5-phosphatase; SAC domain-containing protein 3; Serine-protein phosphatase FIG4

ALTERNATIVE UPACC:
Q92562; Q53H49; Q5TCS6

BACKGROUND:
The enzyme Polyphosphoinositide phosphatase, known for its critical function in the PI(3,5)P2 regulatory complex, influences both the production and degradation of phosphatidylinositol 3,5-bisphosphate. This enzyme's activity is essential for the proper functioning of cellular signaling mechanisms, underscoring its importance in health and disease.

THERAPEUTIC SIGNIFICANCE:
Given its association with significant neurological conditions such as Charcot-Marie-Tooth disease, Amyotrophic lateral sclerosis, Yunis-Varon syndrome, and Polymicrogyria, Polyphosphoinositide phosphatase represents a promising target for drug discovery efforts. Exploring its therapeutic potential could lead to breakthrough treatments for these challenging diseases.

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