Focused On-demand Library for Vitamin K epoxide reductase complex subunit 1

Focused On-demand Libraries - Receptor.AI 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. 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Q9BQB6

UPID:
VKOR1_HUMAN

ALTERNATIVE NAMES:
Vitamin K1 2,3-epoxide reductase subunit 1

ALTERNATIVE UPACC:
Q9BQB6; A6NIQ6; B2R4Z6; Q6UX90; Q7Z2R4

BACKGROUND:
The enzyme Vitamin K epoxide reductase complex subunit 1, alternatively named Vitamin K1 2,3-epoxide reductase subunit 1, is integral to the metabolism of vitamin K. It acts as the catalytic core of the VKOR complex, enabling the conversion of inactive vitamin K 2,3-epoxide into its active form. This activation is vital for the gamma-carboxylation of clotting factors and other proteins, which is necessary for proper blood coagulation and bone health.

THERAPEUTIC SIGNIFICANCE:
Linked to conditions such as Combined deficiency of vitamin K-dependent clotting factors 2 and Coumarin resistance, this protein's function is crucial. The former leads to a bleeding tendency correctable with vitamin K, and the latter to resistance against certain anticoagulants. Exploring the function of Vitamin K epoxide reductase complex subunit 1 opens avenues for developing targeted treatments for these diseases.

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