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.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We employ our advanced, specialised process to create targeted libraries.


 

Fig. 1. The screening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.


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
P07225

UPID:
PROS_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
P07225; A8KAC9; D3DN28; Q15518; Q7Z715; Q9UCZ8

BACKGROUND:
Vitamin K-dependent protein S serves as an anticoagulant, crucial for the degradation of specific coagulation factors, thereby preventing excessive clot formation. Its role is fundamental in the body's hemostatic balance, ensuring that blood remains fluid while preventing uncontrolled bleeding.

THERAPEUTIC SIGNIFICANCE:
Deficiencies in Vitamin K-dependent protein S lead to serious hemostatic disorders, including autosomal dominant and recessive thrombophilia due to protein S deficiency. These conditions are characterized by a propensity for venous thrombosis and, in extreme cases, life-threatening hemorrhages. Targeting the pathways involving Vitamin K-dependent protein S offers a promising avenue for developing treatments for these thrombophilic conditions.

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