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

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.