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 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 screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
P51955

UPID:
NEK2_HUMAN

ALTERNATIVE NAMES:
HSPK 21; Never in mitosis A-related kinase 2; NimA-like protein kinase 1

ALTERNATIVE UPACC:
P51955; Q53FD6; Q5I1Z9; Q5VXZ1; Q6NZX8; Q7Z634; Q86XH2; Q96QN9

BACKGROUND:
The Serine/threonine-protein kinase Nek2, with alternative names such as HSPK 21 and Never in mitosis A-related kinase 2, is key in controlling centrosome separation and spindle formation during mitosis. It phosphorylates centrosomal proteins like CROCC and CEP250, facilitating high-fidelity chromosome separation. Nek2 also plays a role in the stability of kinetochore microtubule attachments and the regulation of the mitotic checkpoint.

THERAPEUTIC SIGNIFICANCE:
Nek2's involvement in Retinitis pigmentosa 67, a disease marked by progressive vision loss, underscores its potential as a target for therapeutic intervention. Exploring the functions of Serine/threonine-protein kinase Nek2 could lead to breakthroughs in treating this and possibly other related conditions.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.