Focused On-demand Library for Serine/threonine-protein kinase haspin

Focused On-demand Libraries - Reaxense 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. Our collaborator, Reaxense, aids in their synthesis and provision.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Reaxense

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:

Serine/threonine-protein kinase haspin, also known as Germ cell-specific gene 2 protein, H-haspin, and Haploid germ cell-specific nuclear protein kinase, plays a pivotal role in cell division. It phosphorylates histone H3 at 'Thr-3' during mitosis, influencing chromosomal passenger complex (CPC) positioning and activation at centromeres. This action is crucial for proper chromatid cohesion, metaphase alignment, and cell cycle progression.

Therapeutic significance:

Understanding the role of Serine/threonine-protein kinase haspin could open doors to potential therapeutic strategies. Its involvement in key cell division processes makes it a promising target for cancer therapy, where regulation of mitosis is often disrupted.