AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Regulation of nuclear pre-mRNA domain-containing protein 1A

Available from Reaxense
Predicted by Alphafold

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.

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.

Our top-notch dedicated system is used to design specialised libraries.

 Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

Q96P16

UPID:

RPR1A_HUMAN

Alternative names:

Cyclin-dependent kinase inhibitor 2B-related protein; p15INK4B-related protein

Alternative UPACC:

Q96P16; A8KA42; B2RBA3; Q7Z5G8; Q96FY9; Q9NVL4

Background:

Regulation of nuclear pre-mRNA domain-containing protein 1A, also known as Cyclin-dependent kinase inhibitor 2B-related protein or p15INK4B-related protein, plays a crucial role in cell cycle regulation. It interacts with the phosphorylated C-terminal heptapeptide repeat domain (CTD) of POLR2A and is involved in the dephosphorylation of the CTD by RPAP2. This protein acts as a negative regulator of cyclin-D1 (CCND1) and cyclin-E (CCNE1), key cyclins in cell cycle progression.

Therapeutic significance:

Understanding the role of Regulation of nuclear pre-mRNA domain-containing protein 1A could open doors to potential therapeutic strategies.

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