Focused On-demand Library for Ras-related protein Rap-1A

Focused On-demand Libraries - Reaxense 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.

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 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 sreening 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

Reaxense

upacc

P62834

UPID:

RAP1A_HUMAN

Alternative names:

C21KG; G-22K; GTP-binding protein smg p21A; Ras-related protein Krev-1

Alternative UPACC:

P62834; P10113

Background:

Ras-related protein Rap-1A, known by alternative names such as C21KG, G-22K, and GTP-binding protein smg p21A, plays a pivotal role in cellular processes. It induces morphological reversion of cells transformed by Ras oncogenes and counteracts Ras's mitogenic function by interacting with Ras GAPs and RAF competitively. Additionally, it collaborates with ITGB1BP1 to regulate KRIT1 localization to microtubules and membranes, contributes to nerve growth factor-induced neurite outgrowth, embryonic blood vessel formation, and the establishment of basal endothelial barrier function.

Therapeutic significance:

Understanding the role of Ras-related protein Rap-1A could open doors to potential therapeutic strategies.