AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for BRCA2 and CDKN1A-interacting protein

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We employ our advanced, specialised process to create targeted libraries.

 Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide 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

Q9P287

UPID:

BCCIP_HUMAN

Alternative names:

P21- and CDK-associated protein 1; Protein TOK-1

Alternative UPACC:

Q9P287; B3KP45; Q8ND15; Q96GC4; Q9P288

Background:

BRCA2 and CDKN1A-interacting protein, also known as P21- and CDK-associated protein 1 or Protein TOK-1, plays a crucial role in cell cycle regulation and DNA damage repair. It is essential for microtubule organizing and anchoring during interphase, and for the organization and stabilization of the spindle pole during mitosis. Its isoform 2/alpha is particularly significant for microtubule stability and spindle architecture.

Therapeutic significance:

Understanding the role of BRCA2 and CDKN1A-interacting protein could open doors to potential therapeutic strategies. Its involvement in cell cycle arrest and DNA repair mechanisms highlights its potential as a target in cancer therapy and genetic diseases.

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