Focused On-demand Library for Plasma protease C1 inhibitor

Details

Focused On-demand Libraries - Receptor.AI 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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Receptor.AI
 
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 C1-inhibiting factor, known for its alternative names C1 esterase inhibitor and Serpin G1, is integral in regulating key physiological processes. Its interaction with C1r or C1s proteases to form an inactive complex is essential for controlling complement activation, coagulation, and kinin generation pathways. Its efficacy in inhibiting FXIIa further emphasizes its importance in the body's defense mechanisms.

THERAPEUTIC SIGNIFICANCE:
The association of the Plasma protease C1 inhibitor with hereditary angioedema, especially types 1 and 2, highlights its therapeutic potential. Variants in the gene encoding this protein lead to the disease, characterized by episodic swelling. Advancements in understanding this protein's role could pave the way for groundbreaking therapies for hereditary angioedema and possibly other complement-related conditions.

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