Focused On-demand Library for Rho-associated protein kinase 2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

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.

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

O75116

UPID:

ROCK2_HUMAN

Alternative names:

Rho kinase 2; Rho-associated, coiled-coil-containing protein kinase 2; Rho-associated, coiled-coil-containing protein kinase II; p164 ROCK-2

Alternative UPACC:

O75116; Q53QZ0; Q53SJ7; Q9UQN5

Background:

Rho-associated protein kinase 2 (ROCK-2), with alternative names such as Rho kinase 2 and p164 ROCK-2, plays a pivotal role in actin cytoskeleton regulation, cell polarity, and smooth muscle contraction. It phosphorylates a wide array of substrates including ADD1, BRCA2, and VIM, influencing cell adhesion, motility, and myosin light chain phosphorylation. ROCK-2 is crucial for centrosome duplication, neurite retraction, and the regulation of spine and synaptic properties in the hippocampus.

Therapeutic significance:

Understanding the role of Rho-associated protein kinase 2 could open doors to potential therapeutic strategies.