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

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.


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


 

Fig. 1. The screening 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.


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
Receptor.AI
 
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:
The Ras-related protein Rap-1A, also referred to as G-22K or GTP-binding protein smg p21A, is integral to reversing the effects of Ras oncogene transformations. It mitigates Ras's mitogenic effects through competitive interactions with Ras GAPs and RAF. In partnership with ITGB1BP1, it influences KRIT1's microtubule and membrane localization. Its functions extend to promoting neurite outgrowth in response to nerve growth factor, regulating embryonic blood vessel formation, and enhancing basal endothelial barrier function.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Ras-related protein Rap-1A unveils potential avenues for therapeutic interventions.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.