Focused On-demand Libraries - Receptor.AI 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. Reaxense aids in their synthesis and provision.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best 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

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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.


PARTNER
Receptor.AI
 
UPACC
O60346

UPID:
PHLP1_HUMAN

ALTERNATIVE NAMES:
Pleckstrin homology domain-containing family E member 1; Suprachiasmatic nucleus circadian oscillatory protein

ALTERNATIVE UPACC:
O60346; A1A4F5; Q641Q7; Q6P4C4; Q6PJI6; Q86TN6; Q96FK2; Q9NUY1

BACKGROUND:
The protein PH domain leucine-rich repeat-containing protein phosphatase 1, with alternative names Pleckstrin homology domain-containing family E member 1 and Suprachiasmatic nucleus circadian oscillatory protein, is crucial for Akt and PKC signaling modulation. It dephosphorylates key proteins, affecting apoptosis, cancer cell proliferation, and memory. Additionally, it plays a role in circadian rhythm maintenance.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of PH domain leucine-rich repeat-containing protein phosphatase 1 offers promising avenues for developing novel therapeutic interventions.

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