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.


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.


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.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.


PARTNER
Receptor.AI
 
UPACC
Q8TF76

UPID:
HASP_HUMAN

ALTERNATIVE NAMES:
Germ cell-specific gene 2 protein; H-haspin; Haploid germ cell-specific nuclear protein kinase

ALTERNATIVE UPACC:
Q8TF76; Q5U5K3; Q96MN1; Q9BXS7

BACKGROUND:
The Serine/threonine-protein kinase haspin, known for its alternative names such as Germ cell-specific gene 2 protein, H-haspin, and Haploid germ cell-specific nuclear protein kinase, is integral to mitotic progression. By phosphorylating histone H3 at 'Thr-3', it ensures the correct positioning and function of the chromosomal passenger complex (CPC) at centromeres, facilitating proper cell cycle progression.

THERAPEUTIC SIGNIFICANCE:
The exploration of Serine/threonine-protein kinase haspin's function offers a pathway to novel therapeutic approaches. Given its critical role in mitosis, targeting haspin could provide a strategic point of intervention in diseases characterized by abnormal cell division, such as various cancers.

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