Focused On-demand Library for Vitamin K-dependent protein C

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P04070

UPID:

PROC_HUMAN

Alternative names:

Anticoagulant protein C; Autoprothrombin IIA; Blood coagulation factor XIV

Alternative UPACC:

P04070; B4DPQ7; Q15189; Q15190; Q16001; Q53S74; Q9UC55

Background:

Vitamin K-dependent protein C, also known as Anticoagulant protein C, Autoprothrombin IIA, and Blood coagulation factor XIV, plays a pivotal role in blood coagulation. It acts as a serine protease that regulates coagulation by inactivating factors Va and VIIIa, crucial for blood clot formation. This regulation is dependent on the presence of calcium ions and phospholipids, highlighting its complex interaction within the coagulation cascade.

Therapeutic significance:

Protein C deficiency, manifesting in autosomal dominant and recessive forms, leads to thrombophilia characterized by a propensity for venous thrombosis. Understanding the role of Vitamin K-dependent protein C could open doors to potential therapeutic strategies, particularly in developing treatments for thrombophilia due to protein C deficiency. Its critical function in coagulation and endothelial cell barrier protection underscores its therapeutic potential.