AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Neuroserpin

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

Q99574

UPID:

NEUS_HUMAN

Alternative names:

Peptidase inhibitor 12; Serpin I1

Alternative UPACC:

Q99574; A8K217; D3DNP1; Q6AHZ4

Background:

Neuroserpin, also known as Peptidase inhibitor 12 or Serpin I1, plays a crucial role in the nervous system. It functions as a serine protease inhibitor, specifically inhibiting plasminogen activators and plasmin, but not thrombin. This protein is involved in synaptic connections formation, synaptic plasticity, and may protect neurons from damage.

Therapeutic significance:

Neuroserpin is linked to Encephalopathy, familial, with neuroserpin inclusion bodies, a neurodegenerative disease characterized by dementia, seizures, and cerebral atrophy. Understanding the role of Neuroserpin could open doors to potential therapeutic strategies for this condition.

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