AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

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

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

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.

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