Focused On-demand Library for DNA repair protein XRCC3

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.

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 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 utilise our cutting-edge, exclusive workflow to develop 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 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

O43542

UPID:

XRCC3_HUMAN

Alternative names:

X-ray repair cross-complementing protein 3

Alternative UPACC:

O43542; O43568; Q9BU18

Background:

DNA repair protein XRCC3, also known as X-ray repair cross-complementing protein 3, plays a crucial role in the homologous recombination repair (HRR) pathway of double-stranded DNA. It is part of the RAD51 paralog protein complex CX3, which acts in the BRCA1-BRCA2-dependent HR pathway, essential for repairing chromosomal fragmentation, translocations, and deletions.

Therapeutic significance:

Given its involvement in DNA repair mechanisms, XRCC3 is linked to diseases such as Breast cancer and Melanoma, cutaneous malignant 6. Understanding the role of DNA repair protein XRCC3 could open doors to potential therapeutic strategies for these malignancies.