AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.

Our high-tech, dedicated method is applied to construct targeted 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.

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

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.

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