AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for DNA-(apurinic or apyrimidinic site) endonuclease

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening 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 stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P27695

UPID:

APEX1_HUMAN

Alternative names:

APEX nuclease; Apurinic-apyrimidinic endonuclease 1; REF-1; Redox factor-1

Alternative UPACC:

P27695; Q969L5; Q99775

Background:

APEX1, known as Apurinic-apyrimidinic endonuclease 1, plays a pivotal role in DNA repair and redox regulation of transcription factors. It is essential in the base excision repair pathway, addressing DNA lesions caused by oxidative stress and alkylating agents. APEX1's activities include initiating repair of apurinic/apyrimidinic sites, incising DNA/RNA hybrids, and possessing a 3'-5' exoribonuclease activity. Furthermore, it regulates gene expression through DNA demethylation and modulates transcriptional activity by controlling the redox status of transcription factors.

Therapeutic significance:

Understanding the role of APEX1 could open doors to potential therapeutic strategies.

Looking for more information on this library or underlying technology? Fill out the form below and we'll be in touch with all the details you need.
Thank you! Your submission has been received!
Oops! Something went wrong while submitting the form.