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

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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We use our state-of-the-art dedicated workflow for designing focused 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.


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
Receptor.AI
 
UPACC
P61224

UPID:
RAP1B_HUMAN

ALTERNATIVE NAMES:
GTP-binding protein smg p21B

ALTERNATIVE UPACC:
P61224; B2R5Z2; B4DQI8; B4DW74; B4DW94; P09526; Q502X3; Q5TZR4; Q6DCA1; Q6LES0

BACKGROUND:
The Ras-related protein Rap-1b, with alternative name GTP-binding protein smg p21B, is crucial for maintaining endothelial cell polarity and vascular integrity. It ensures the proper localization of key signaling molecules, contributing to the establishment of endothelial barrier function. Its GTPase activity is fundamental in cellular signaling pathways, highlighting its importance in vascular development and maintenance.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Ras-related protein Rap-1b offers promising avenues for developing novel therapeutic interventions.

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