Focused On-demand Library for X-ray repair cross-complementing protein 5

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.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P13010

UPID:

XRCC5_HUMAN

Alternative names:

86 kDa subunit of Ku antigen; ATP-dependent DNA helicase 2 subunit 2; ATP-dependent DNA helicase II 80 kDa subunit; CTC box-binding factor 85 kDa subunit; DNA repair protein XRCC5; Ku80; Ku86; Lupus Ku autoantigen protein p86; Nuclear factor IV; Thyroid-lupus autoantigen; X-ray repair complementing defective repair in Chinese hamster cells 5 (double-strand-break rejoining)

Alternative UPACC:

P13010; A8K3X5; Q0Z7V0; Q4VBQ5; Q53HH7; Q7M4N0; Q9UCQ0; Q9UCQ1

Background:

X-ray repair cross-complementing protein 5 (XRCC5), also known as Ku80, plays a pivotal role in DNA non-homologous end joining (NHEJ), a key pathway for repairing double-strand breaks. It functions by recruiting DNA-PK to DNA, facilitating V(D)J recombination, and is involved in chromosome translocation. The XRCC5-XRRC6 dimer is essential for recognizing and binding broken DNA ends, stabilizing them, and promoting their ligation.

Therapeutic significance:

Understanding the role of XRCC5 could open doors to potential therapeutic strategies. Its involvement in DNA repair mechanisms highlights its potential as a target for developing treatments for conditions characterized by genomic instability.