Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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
Receptor.AI
 
UPACC
Q9Y6T7

UPID:
DGKB_HUMAN

ALTERNATIVE NAMES:
90 kDa diacylglycerol kinase; Diglyceride kinase beta

ALTERNATIVE UPACC:
Q9Y6T7; A4D116; A4D117; A8MXU2; O75241; Q2M377; Q75MF9; Q75MU7; Q86UI5; Q86UM9; Q9UQ29

BACKGROUND:
The enzyme Diacylglycerol kinase beta, with alternative names such as 90 kDa diacylglycerol kinase and diglyceride kinase beta, is a critical regulator of lipid signaling. It catalyzes the transformation of diacylglycerol (DAG) into phosphatidic acid (PA), thereby controlling the levels of these significant second messengers. This regulation is essential for the activation of different signaling pathways with varied cellular targets and effects. The enzyme's activity is more pronounced with long-chain diacylglycerols, underscoring its specificity. Its expression in the brain and involvement in neuron-specific changes, like neurite branching and spine formation, underscore its importance in neural signaling and development.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Diacylglycerol kinase beta offers a promising avenue for developing therapeutic strategies. Given its crucial role in regulating lipid signaling pathways and its impact on neural development, targeting this enzyme could provide novel treatments for neurological conditions and other diseases linked to disruptions in lipid signaling.

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