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

Focused On-demand Libraries - Reaxense 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. Our collaborator, Reaxense, aids in their synthesis and provision.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

Fig. 1. The sreening 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.

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

Reaxense

upacc

P60763

UPID:

RAC3_HUMAN

Alternative names:

p21-Rac3

Alternative UPACC:

P60763; O14658; Q5U0M8

Background:

Ras-related C3 botulinum toxin substrate 3, known as p21-Rac3, is a plasma membrane-associated small GTPase. It transitions between active GTP-bound and inactive GDP-bound states, influencing cell morphology by regulating cell spreading and the formation of actin-based protrusions such as lamellipodia and membrane ruffles. This protein is pivotal in promoting cell adhesion and spreading on fibrinogen through a mechanism involving CIB1 and alpha-IIb/beta3 integrin.

Therapeutic significance:

Ras-related C3 botulinum toxin substrate 3 is linked to a neurodevelopmental disorder characterized by global developmental delay, severe intellectual disability, and structural brain anomalies. Understanding the role of this protein could open doors to potential therapeutic strategies for treating such neurodevelopmental disorders.