Focused On-demand Library for DNA repair protein XRCC1

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.

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.

Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

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.