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 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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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.

Our top-notch dedicated system is used to design specialised libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across 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.