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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by 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 employ our advanced, specialised process to create targeted 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 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
O14920

UPID:
IKKB_HUMAN

ALTERNATIVE NAMES:
I-kappa-B kinase 2; Nuclear factor NF-kappa-B inhibitor kinase beta; Serine/threonine protein kinase IKBKB

ALTERNATIVE UPACC:
O14920; B4DZ30; B4E0U4; O75327

BACKGROUND:
The serine/threonine protein kinase IKBKB functions centrally in the NF-kappa-B pathway, orchestrating the cellular response to stress and infection by modulating the activity of NF-kappa-B. Through phosphorylation of various components, IKBKB regulates immune response, growth control, and apoptosis protection.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of IKBKB could open doors to potential therapeutic strategies, especially considering its involvement in Immunodeficiency 15A and 15B. These conditions underscore the critical nature of IKBKB in immune system regulation and present it as a target for therapeutic intervention.

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