Focused On-demand Library for Presenilin-1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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 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

P49768

UPID:

PSN1_HUMAN

Alternative names:

Protein S182

Alternative UPACC:

P49768; B2R6D3; O95465; Q14762; Q15719; Q15720; Q96P33; Q9UIF0

Background:

Presenilin-1, also known as Protein S182, is a pivotal component of the gamma-secretase complex, crucial for the intramembrane cleavage of integral proteins like Notch receptors and APP. This process is essential for various cellular functions, including cell signaling and neural development. Presenilin-1's role extends to mediating calcium homeostasis and neurite outgrowth, highlighting its multifaceted influence in cellular physiology.

Therapeutic significance:

Given its central role in the production of amyloid-beta peptides, Presenilin-1 is directly implicated in Alzheimer's disease pathogenesis. Mutations affecting this protein are linked to early-onset Alzheimer's, frontotemporal dementia, and other neurodegenerative disorders. Understanding Presenilin-1's mechanisms offers a promising avenue for developing targeted therapies for these debilitating conditions.