Focused On-demand Library for Ras GTPase-activating protein 1

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.

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

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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P20936

UPID:

RASA1_HUMAN

Alternative names:

Ras p21 protein activator; p120GAP

Alternative UPACC:

P20936; B2R6W3; B4DTL2; Q68CU6; Q9UDI1

Background:

Ras GTPase-activating protein 1, also known as p120GAP or Ras p21 protein activator, plays a pivotal role in cellular signaling by acting as an inhibitory regulator of the Ras-cyclic AMP pathway. It uniquely stimulates the GTPase activity of normal but not oncogenic Ras p21, a function that may be enhanced in the presence of NCK1.

Therapeutic significance:

The protein's involvement in Capillary malformation-arteriovenous malformation 1, a disorder characterized by atypical capillary malformations and potentially severe vascular anomalies, underscores its therapeutic significance. Understanding the role of Ras GTPase-activating protein 1 could open doors to potential therapeutic strategies for this autosomal dominant disease.