Focused On-demand Library for Alpha-1-antitrypsin

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P01009

UPID:

A1AT_HUMAN

Alternative names:

Alpha-1 protease inhibitor; Alpha-1-antiproteinase; Serpin A1

Alternative UPACC:

P01009; A6PX14; B2RDQ8; Q0PVP5; Q13672; Q53XB8; Q5U0M1; Q7M4R2; Q86U18; Q86U19; Q96BF9; Q96ES1; Q9P1P0; Q9UCE6; Q9UCM3

Background:

Alpha-1-antitrypsin, also known as Alpha-1 protease inhibitor or Serpin A1, plays a crucial role in protecting the lungs from neutrophil elastase, which can destroy alveolar walls. This protein, encoded by the gene with accession number P01009, exhibits a broad spectrum of inhibitory activities against serine proteases, including elastase, plasmin, and thrombin, crucial for maintaining pulmonary tissue integrity.

Therapeutic significance:

Alpha-1-antitrypsin deficiency, a condition linked to severe emphysema and liver disease, underscores the therapeutic potential of targeting this protein. Enhancing its activity or mimicking its function could offer new avenues for treating related pulmonary disorders and liver conditions, highlighting the importance of ongoing research into its mechanisms and therapeutic applications.