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

Focused On-demand Libraries - Reaxense 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 our partner 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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

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:

Ras-related C3 botulinum toxin substrate 1 (Rac1) is a pivotal plasma membrane-associated small GTPase, cycling between active GTP-bound and inactive GDP-bound states. It influences a myriad of cellular responses, including secretory processes, phagocytosis, cell polarization, and migration. Rac1's role extends to the modulation of neurons adhesion, differentiation, and synaptic plasticity, highlighting its significance in cellular signaling and structural organization.

Therapeutic significance:

Rac1's involvement in Intellectual developmental disorder, autosomal dominant 48, underscores its therapeutic potential. By understanding Rac1's mechanisms, novel strategies for managing and potentially treating this disorder could be developed, paving the way for advancements in genetic and molecular therapies.