Focused On-demand Library for Putative RNA polymerase II subunit B1 CTD phosphatase RPAP2

Focused On-demand Libraries - Reaxense 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. Our collaborator, Reaxense, aids in their synthesis and provision.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create 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.

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

Reaxense

upacc

Q8IXW5

UPID:

RPAP2_HUMAN

Alternative names:

RNA polymerase II-associated protein 2

Alternative UPACC:

Q8IXW5; C9JKB5; Q49AS7; Q9H8Y2

Background:

The Putative RNA polymerase II subunit B1 CTD phosphatase RPAP2, also known as RNA polymerase II-associated protein 2, plays a crucial role in the transcription regulation of snRNA genes. It specifically targets the CTD of POLR2A, facilitating transcription by dephosphorylating 'Ser-5'. Additionally, RPAP2 is involved in the endoplasmic reticulum unfolded protein response by dephosphorylating ERN1, thus influencing apoptosis.

Therapeutic significance:

Understanding the role of Putative RNA polymerase II subunit B1 CTD phosphatase RPAP2 could open doors to potential therapeutic strategies.