Focused On-demand Library for Ras-related C3 botulinum toxin substrate 2

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


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 employ our advanced, specialised process to create targeted libraries.


 

Fig. 1. The screening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.


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
Receptor.AI
 
UPACC
P15153

UPID:
RAC2_HUMAN

ALTERNATIVE NAMES:
GX; Small G protein; p21-Rac2

ALTERNATIVE UPACC:
P15153; Q9UDJ4

BACKGROUND:
The protein Ras-related C3 botulinum toxin substrate 2, with alternative names GX and Small G protein, is a plasma membrane-associated small GTPase. It regulates critical cellular responses through its active and inactive states, including secretory activities, phagocytosis, and cell polarization. Rac2's role in enhancing NADPH oxidase-mediated ROS production underscores its importance in cellular defense mechanisms.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Ras-related C3 botulinum toxin substrate 2 could open doors to potential therapeutic strategies. Its involvement in immunodeficiencies like Immunodeficiency 73A, 73B, and 73C, due to defective neutrophil chemotaxis and other immune dysfunctions, underscores the importance of Rac2 as a target for developing treatments aimed at bolstering the immune system.

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