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 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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening 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 stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

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.