AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Apolipoprotein E

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, 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.

Our top-notch dedicated system is used to design specialised 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.

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

Reaxense

upacc

P02649

UPID:

APOE_HUMAN

Alternative names:

-

Alternative UPACC:

P02649; B2RC15; C0JYY5; Q9P2S4

Background:

Apolipoprotein E (APOE) plays a pivotal role in lipid metabolism, acting as a key protein in the transport of lipids between organs. It is essential for the formation, conversion, and clearance of plasma lipoproteins, facilitating the distribution of lipids across tissues. APOE's interaction with various cellular receptors underscores its significance in lipid homeostasis and cholesterol management.

Therapeutic significance:

APOE's involvement in diseases such as Hyperlipoproteinemia 3, Alzheimer disease 2, Sea-blue histiocyte disease, and Lipoprotein glomerulopathy highlights its therapeutic potential. Understanding APOE's role in these conditions could lead to novel strategies for managing lipid-related disorders and neurodegenerative diseases, offering hope for targeted interventions.

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