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

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.

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

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

Fig. 1. The sreening 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

Reaxense

upacc

Q9BQB6

UPID:

VKOR1_HUMAN

Alternative names:

Vitamin K1 2,3-epoxide reductase subunit 1

Alternative UPACC:

Q9BQB6; A6NIQ6; B2R4Z6; Q6UX90; Q7Z2R4

Background:

Vitamin K epoxide reductase complex subunit 1, also known as Vitamin K1 2,3-epoxide reductase subunit 1, plays a pivotal role in vitamin K metabolism. It serves as the catalytic subunit of the vitamin K epoxide reductase (VKOR) complex, which is essential for reducing vitamin K 2,3-epoxide to its active form. This process is crucial for the gamma-carboxylation of various proteins, including clotting factors, thereby facilitating normal blood coagulation and bone development.

Therapeutic significance:

The protein is directly linked to diseases such as Combined deficiency of vitamin K-dependent clotting factors 2 (VKCFD) and Coumarin resistance. VKCFD manifests as a bleeding tendency reversible by vitamin K, while Coumarin resistance involves resistance to warfarin, affecting thromboembolic disease prevention. Understanding the role of Vitamin K epoxide reductase complex subunit 1 could lead to novel therapeutic strategies for these conditions.