Focused On-demand Library for Nibrin

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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 protein-protein interfaces.

Fig. 1. The sreening workflow of Receptor.AI

It features thorough molecular simulations of the target protein, both isolated and in complex with key partner proteins, complemented by ensemble virtual screening that accounts for conformational mobility in the unbound and complex states. The tentative binding sites are explored on the protein-protein interaction interface and at remote allosteric locations, encompassing the entire spectrum of potential mechanisms of action.

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

O60934

UPID:

NBN_HUMAN

Alternative names:

Cell cycle regulatory protein p95; Nijmegen breakage syndrome protein 1

Alternative UPACC:

O60934; B2R626; B2RNC5; O60672; Q32NF7; Q53FM6; Q63HR6; Q7LDM2

Background:

Nibrin, also known as Nijmegen breakage syndrome protein 1, is a crucial component of the MRN complex, playing a pivotal role in DNA damage response and chromosome integrity maintenance. It is involved in double-strand break repair, DNA recombination, telomere integrity, cell cycle checkpoint control, and meiosis. Nibrin's ability to recruit PI3/PI4-kinase family members to DNA damage sites is essential for activating their functions.

Therapeutic significance:

Nibrin's involvement in diseases such as Nijmegen breakage syndrome, breast cancer, and aplastic anemia highlights its potential as a target for therapeutic intervention. Understanding the role of Nibrin could open doors to novel strategies for treating these conditions, emphasizing the importance of research in this area.