Focused On-demand Library for DNA repair protein XRCC1

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.

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.

Fig. 1. The sreening workflow of Receptor.AI

Our methodology employs molecular simulations to explore a wide array of proteins, capturing their dynamic states both individually and within complexes. Through ensemble virtual screening, we address conformational mobility, uncovering binding sites within functional regions and remote allosteric locations. This thorough exploration ensures no potential mechanism of action is overlooked, aiming to discover novel therapeutic targets and lead compounds across an extensive spectrum of biological functions.

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

P18887

UPID:

XRCC1_HUMAN

Alternative names:

X-ray repair cross-complementing protein 1

Alternative UPACC:

P18887; Q6IBS4; Q9HCB1

Background:

DNA repair protein XRCC1, also known as X-ray repair cross-complementing protein 1, plays a pivotal role in DNA single-strand break repair. It acts as a scaffold, facilitating the assembly of repair complexes, and regulates the activity of PARP1 to prevent excessive repair actions that could be detrimental. Its ability to recognize and bind poly-ADP-ribose chains ensures a balanced repair process.

Therapeutic significance:

The protein's involvement in Spinocerebellar ataxia, autosomal recessive, 26, underscores its clinical relevance. This disease, characterized by gait and limb ataxia, oculomotor apraxia, and peripheral neuropathy, highlights the critical role of XRCC1 in neurological integrity. Understanding XRCC1's functions could lead to novel therapeutic strategies for this and related cerebellar disorders.