Focused On-demand Library for Ninein

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

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

Q8N4C6

UPID:

NIN_HUMAN

Alternative names:

Glycogen synthase kinase 3 beta-interacting protein

Alternative UPACC:

Q8N4C6; A6NDB8; B7WPA3; C9JSB6; C9JSG2; C9JXL2; Q5BKU3; Q6P0P6; Q9BWU6; Q9C012; Q9C013; Q9C014; Q9H5I6; Q9HAT7; Q9HBY5; Q9HCK7; Q9UH61

Background:

Ninein, also known as Glycogen synthase kinase 3 beta-interacting protein, plays a crucial role in centrosomal and microtubule organization. It is essential for the positioning and anchorage of microtubule minus-ends in epithelial cells, centrosome maturation, and microtubule nucleation. Ninein recruits the gamma-tubulin ring complex to the centrosome, facilitating microtubule nucleation without affecting their nucleation or elongation but suppresses their release.

Therapeutic significance:

Ninein's mutation is linked to Seckel syndrome 7, a rare autosomal recessive disorder characterized by dwarfism, low birth weight, severe microcephaly, and intellectual disability. Understanding the role of Ninein could open doors to potential therapeutic strategies for treating Seckel syndrome 7 and improving patient outcomes.