Focused On-demand Library for Aurora kinase B

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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our high-tech, dedicated method is applied to construct 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
Q96GD4

UPID:
AURKB_HUMAN

ALTERNATIVE NAMES:
Aurora 1; Aurora- and IPL1-like midbody-associated protein 1; Aurora/IPL1-related kinase 2; STK-1; Serine/threonine-protein kinase 12; Serine/threonine-protein kinase 5; Serine/threonine-protein kinase aurora-B

ALTERNATIVE UPACC:
Q96GD4; B4DNM4; C7G533; C7G534; C7G535; D3DTR4; J9JID1; O14630; O60446; O95083; Q96DV5; Q9UQ46

BACKGROUND:
Serine/threonine-protein kinase aurora-B, also referred to as Aurora 1 and STK-1, is integral to the chromosomal passenger complex (CPC), playing a key role in mitosis. It ensures accurate chromosome alignment, segregation, and is essential for microtubule stabilization and spindle assembly. Aurora kinase B is involved in cytokinesis, spindle assembly, and the phosphorylation of several substrates crucial for mitotic processes. Its activity is increased by the phosphorylation of INCENP, highlighting its significance in cell division.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Aurora kinase B could open doors to potential therapeutic strategies.

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