Focused On-demand Library for Ras-related C3 botulinum toxin substrate 3

Focused On-demand Libraries - Receptor.AI 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.


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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.


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
P60763

UPID:
RAC3_HUMAN

ALTERNATIVE NAMES:
p21-Rac3

ALTERNATIVE UPACC:
P60763; O14658; Q5U0M8

BACKGROUND:
The protein p21-Rac3, also referred to as Ras-related C3 botulinum toxin substrate 3, plays a crucial role in cell adhesion and morphology. It operates by cycling between an active and inactive state, binding to effector proteins to regulate cellular responses. Its involvement in cell spreading and the creation of actin-based structures is mediated through interactions with CIB1 and alpha-IIb/beta3 integrin, highlighting its importance in cellular dynamics.

THERAPEUTIC SIGNIFICANCE:
Linked to a severe neurodevelopmental disorder with dysmorphic facies and structural brain anomalies, p21-Rac3's dysfunction underscores its potential as a therapeutic target. Exploring the mechanisms by which this protein influences neurodevelopment could lead to innovative treatments for related disorders.

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