Focused On-demand Library for ATP-dependent DNA helicase DDX11

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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

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

Q96FC9

UPID:

DDX11_HUMAN

Alternative names:

CHL1-related protein 1; DEAD/H-box protein 11; Keratinocyte growth factor-regulated gene 2 protein

Alternative UPACC:

Q96FC9; Q13333; Q86VQ4; Q86W62; Q92498; Q92770; Q92998; Q92999

Background:

ATP-dependent DNA helicase DDX11, also known as CHL1-related protein 1, DEAD/H-box protein 11, and Keratinocyte growth factor-regulated gene 2 protein, plays a pivotal role in genomic stability. It is involved in DNA replication, repair, heterochromatin organization, and ribosomal RNA synthesis. DDX11's helicase activity is essential for displacing duplex regions and functioning at DNA replication forks, contributing to DNA replication fidelity and sister chromatid cohesion.

Therapeutic significance:

DDX11's mutation is linked to Warsaw breakage syndrome, characterized by microcephaly, growth retardation, and chromosomal instability. Understanding the role of ATP-dependent DNA helicase DDX11 could open doors to potential therapeutic strategies for this syndrome and other genomic instability disorders.