AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for DNA-(apurinic or apyrimidinic site) endonuclease 2

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9UBZ4

UPID:

APEX2_HUMAN

Alternative names:

AP endonuclease XTH2; APEX nuclease 2; APEX nuclease-like 2; Apurinic-apyrimidinic endonuclease 2

Alternative UPACC:

Q9UBZ4; Q9Y5X7

Background:

DNA-(apurinic or apyrimidinic site) endonuclease 2, also known as AP endonuclease XTH2, APEX nuclease 2, and APEX nuclease-like 2, plays a crucial role in the DNA base excision repair (BER) pathway. It is instrumental in initiating repair of AP sites in DNA, catalyzing the hydrolytic incision of the phosphodiester backbone adjacent to damage, thus generating a single-strand break. This protein also exhibits double-stranded DNA 3'-5' exonuclease, 3'-phosphodiesterase activities, and is involved in the PCNA-dependent BER pathway, essential for maintaining genomic stability.

Therapeutic significance:

Understanding the role of DNA-(apurinic or apyrimidinic site) endonuclease 2 could open doors to potential therapeutic strategies, especially in enhancing DNA repair mechanisms to combat genetic diseases and improve responses to DNA-damaging agents in cancer therapy.

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