Focused On-demand Library for ATP-dependent RNA helicase DDX18

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q9NVP1

UPID:

DDX18_HUMAN

Alternative names:

DEAD box protein 18; Myc-regulated DEAD box protein

Alternative UPACC:

Q9NVP1; Q6GTZ9; Q6IAU4; Q92732; Q9BQB7

Background:

ATP-dependent RNA helicase DDX18, also known as DEAD box protein 18, plays a crucial role in RNA metabolism, including RNA splicing, ribosome biogenesis, and possibly mRNA decay. As a probable RNA-dependent helicase, it utilizes ATP to unwind RNA structures, facilitating various aspects of RNA processing and function.

Therapeutic significance:

Understanding the role of ATP-dependent RNA helicase DDX18 could open doors to potential therapeutic strategies. Its involvement in fundamental RNA processes positions it as a key target for interventions in diseases where RNA metabolism is disrupted.