Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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 screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
P01042

UPID:
KNG1_HUMAN

ALTERNATIVE NAMES:
Alpha-2-thiol proteinase inhibitor; Fitzgerald factor; High molecular weight kininogen; Williams-Fitzgerald-Flaujeac factor

ALTERNATIVE UPACC:
P01042; A8K474; B2RCR2; C9JEX1; P01043; Q53EQ0; Q6PAU9; Q7M4P1

BACKGROUND:
The protein Kininogen-1, with aliases such as Alpha-2-thiol proteinase inhibitor and Williams-Fitzgerald-Flaujeac factor, is integral to the regulation of blood coagulation and inflammation. It inhibits thrombin- and plasmin-induced thrombocyte aggregation and its active peptide, bradykinin, exhibits cardioprotective effects and mediates inflammation.

THERAPEUTIC SIGNIFICANCE:
Involvement of Kininogen-1 in conditions like High molecular weight kininogen deficiency and Hereditary Angioedema type 6 underscores its significance in drug discovery. Exploring Kininogen-1's functions offers a promising avenue for developing treatments for coagulation and inflammatory diseases.

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