Focused On-demand Library for Ras-related C3 botulinum toxin substrate 1

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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 screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
P63000

UPID:
RAC1_HUMAN

ALTERNATIVE NAMES:
Cell migration-inducing gene 5 protein; Ras-like protein TC25; p21-Rac1

ALTERNATIVE UPACC:
P63000; O95501; P15154; Q3Y4D3; Q5JAA8; Q9BTB4

BACKGROUND:
The protein Ras-related C3 botulinum toxin substrate 1, known as Rac1, plays a crucial role in various cellular processes such as cell migration, adhesion, and the regulation of the cytoskeleton. Its activity is essential for proper kidney functioning, osteoclasts' ruffled borders formation, and synaptic plasticity in neurons. Rac1's unique ability to interact with different effector proteins allows it to participate in diverse signaling pathways.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Rac1 could open doors to potential therapeutic strategies. Given its involvement in Intellectual developmental disorder, autosomal dominant 48, targeting Rac1's pathway offers a promising avenue for the development of treatments aimed at ameliorating or potentially correcting the underlying genetic defects associated with this condition.

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