Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We employ our advanced, specialised process to create targeted 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.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
Q7L7X3

UPID:
TAOK1_HUMAN

ALTERNATIVE NAMES:
Kinase from chicken homolog B; MARK Kinase; Prostate-derived sterile 20-like kinase 2; Thousand and one amino acid protein kinase 1

ALTERNATIVE UPACC:
Q7L7X3; A2RUT8; B7ZLV6; Q96L75; Q9H2K7; Q9H7S5; Q9P2I6

BACKGROUND:
Serine/threonine-protein kinase TAO1, recognized for its roles in stress response, DNA damage checkpoint, and cytoskeleton stability, is crucial for activating the p38/MAPK14 cascade and regulating neuronal development. It phosphorylates key proteins such as MAP2K3, MAP2K6, and MARK2, influencing cell survival, apoptosis, and microtubule detachment.

THERAPEUTIC SIGNIFICANCE:
Given its critical function in diseases like developmental delay and intellectual impairment, Serine/threonine-protein kinase TAO1 represents a promising avenue for drug discovery. Exploring its mechanisms further could unveil novel therapeutic approaches.

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