Focused On-demand Library for Rho-related GTP-binding protein RhoE

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.

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We utilise our cutting-edge, exclusive workflow to develop focused libraries.

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P61587

UPID:

RND3_HUMAN

Alternative names:

Protein MemB; Rho family GTPase 3; Rho-related GTP-binding protein Rho8; Rnd3

Alternative UPACC:

P61587; D3DP95; P52199

Background:

Rho-related GTP-binding protein RhoE, also known as Protein MemB, Rho family GTPase 3, and Rho-related GTP-binding protein Rho8, is a unique member of the Rho GTPase family. It binds GTP but is distinguished by its lack of intrinsic GTPase activity and resistance to Rho-specific GTPase-activating proteins. This characteristic sets it apart from other Rho family members and suggests a specialized role in cellular processes.

Therapeutic significance:

Understanding the role of Rho-related GTP-binding protein RhoE could open doors to potential therapeutic strategies. Its unique biochemical properties and regulatory mechanisms make it an intriguing target for drug discovery, aiming to modulate its activity in disease-related pathways.