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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Q9UKI8

UPID:
TLK1_HUMAN

ALTERNATIVE NAMES:
PKU-beta; Tousled-like kinase 1

ALTERNATIVE UPACC:
Q9UKI8; B3KR15; B4DX87; Q14150; Q8N591; Q9NYH2; Q9Y4F6

BACKGROUND:
The protein Serine/threonine-protein kinase tousled-like 1, alternatively named PKU-beta and Tousled-like kinase 1, is pivotal in the cellular response to DNA damage. It enhances the stability of the t-SNARE SNAP23, facilitating the repair of double-stranded breaks (DSBs) and protecting cells from ionizing radiation. Its activity is regulated through phosphorylation in response to DNA damage, playing a key role in maintaining genomic integrity.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Serine/threonine-protein kinase tousled-like 1 offers a promising avenue for developing novel therapeutic approaches.

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