Focused On-demand Library for Transforming protein RhoA

Focused On-demand Libraries - Receptor.AI 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.


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


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


 

Fig. 1. The screening 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.


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
Receptor.AI
 
UPACC
P61586

UPID:
RHOA_HUMAN

ALTERNATIVE NAMES:
Rho cDNA clone 12

ALTERNATIVE UPACC:
P61586; P06749; Q53HM4; Q5U024; Q9UDJ0; Q9UEJ4

BACKGROUND:
The Transforming protein RhoA, known alternatively as Rho cDNA clone 12, functions as a small GTPase. It is essential for cytoskeletal dynamics, cell migration, and cell cycle regulation, engaging with effector proteins in its active state. RhoA is key in linking plasma membrane receptors to focal adhesions and actin stress fiber assembly. It plays a critical role in cytokinesis, keratinocyte adhesion, and cell migration. Additionally, RhoA is involved in the MEMO1-RHOA-DIAPH1 signaling pathway, crucial for microtubule stabilization at the cell cortex, and regulates KCNA2 potassium channel activity.

THERAPEUTIC SIGNIFICANCE:
Given its role in ectodermal dysplasia characterized by a range of physical anomalies and leukoencephalopathy, targeting Transforming protein RhoA presents a promising avenue for developing novel treatments. Understanding the role of Transforming protein RhoA could open doors to potential therapeutic strategies.

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