AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Complement C1s subcomponent

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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.

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

P09871

UPID:

C1S_HUMAN

Alternative names:

C1 esterase; Complement component 1 subcomponent s

Alternative UPACC:

P09871; D3DUT4; Q9UCU7; Q9UCU8; Q9UCU9; Q9UCV0; Q9UCV1; Q9UCV2; Q9UCV3; Q9UCV4; Q9UCV5; Q9UM14

Background:

The Complement C1s subcomponent, also known as C1 esterase, plays a pivotal role in the classical pathway of the complement system. It functions as a serine protease that, upon activation by C1r, can activate C2 and C4, leading to a cascade of immune responses.

Therapeutic significance:

Mutations in the Complement C1s subcomponent are linked to Complement component C1s deficiency, leading to immune complex diseases, and Ehlers-Danlos syndrome, periodontal type, 2, characterized by connective tissue disorder. Targeting this protein could offer novel treatments for these conditions.

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