Focused On-demand Library for DNA-directed RNA polymerase II subunit RPB1

Details

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

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.


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
Receptor.AI
 
UPACC
P24928

UPID:
RPB1_HUMAN

ALTERNATIVE NAMES:
DNA-directed RNA polymerase II subunit A; DNA-directed RNA polymerase III largest subunit; RNA-directed RNA polymerase II subunit RPB1

ALTERNATIVE UPACC:
P24928; A6NN93; B9EH88; Q6NX41

BACKGROUND:
RPB1, the catalytic core of RNA polymerase II, is crucial for mRNA synthesis and gene expression regulation. Its activity is modulated by the phosphorylation of the C-terminal domain, which attracts factors that influence transcription initiation, elongation, and termination. RPB1 also interacts with the Hepatitis delta virus, acting as an RNA-dependent RNA polymerase.

THERAPEUTIC SIGNIFICANCE:
Given RPB1's critical function in gene expression and its association with a neurodevelopmental disorder, targeting this protein could offer new avenues for therapeutic development. Understanding the role of RPB1 could open doors to potential therapeutic strategies.

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