Focused On-demand Library for Serine/threonine-protein kinase Nek1

Focused On-demand Libraries - Reaxense 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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening 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 stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q96PY6

UPID:

NEK1_HUMAN

Alternative names:

Never in mitosis A-related kinase 1; Renal carcinoma antigen NY-REN-55

Alternative UPACC:

Q96PY6; G5E9Z3; Q05DG5; Q14CB7; Q5H9T1; Q6PIB8; Q96SS2; Q9H6P7; Q9Y594

Background:

Serine/threonine-protein kinase Nek1, also known as Never in mitosis A-related kinase 1 and Renal carcinoma antigen NY-REN-55, plays a pivotal role in various cellular processes. It phosphorylates serines and threonines and possesses tyrosine kinase activity, crucial for DNA damage checkpoint control and repair. Nek1's involvement extends to limiting mitochondrial cell death post-injury and is essential for cilium assembly, highlighting its multifaceted biological functions.

Therapeutic significance:

Nek1's association with diseases such as Short-rib thoracic dysplasia 6 and Amyotrophic lateral sclerosis 24 underscores its therapeutic potential. Understanding the role of Nek1 could open doors to potential therapeutic strategies, especially considering its involvement in DNA repair and cell death regulation, which are critical pathways in disease pathogenesis.