Focused On-demand Library for Plasma protease C1 inhibitor

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P05155

UPID:

IC1_HUMAN

Alternative names:

C1 esterase inhibitor; C1-inhibiting factor; Serpin G1

Alternative UPACC:

P05155; A6NMU0; A8KAI9; B2R6L5; B4E1F0; B4E1H2; Q16304; Q547W3; Q59EI5; Q7Z455; Q96FE0; Q9UC49; Q9UCF9

Background:

The Plasma protease C1 inhibitor, also known as C1 esterase inhibitor or Serpin G1, plays a pivotal role in controlling the activation of the C1 complex. This regulation is crucial for maintaining the balance in physiological pathways such as complement activation, blood coagulation, fibrinolysis, and kinin generation. It is a potent inhibitor of FXIIa, chymotrypsin, and kallikrein, highlighting its broad regulatory scope.

Therapeutic significance:

Hereditary angioedema, particularly type 1, is directly linked to mutations affecting the gene encoding the Plasma protease C1 inhibitor. This condition underscores the protein's critical role in preventing excessive swelling in various body parts. Understanding the function and regulation of this protein could lead to innovative treatments for hereditary angioedema and potentially other related disorders.