Focused On-demand Library for RAS guanyl-releasing protein 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

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 sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

O95267

UPID:

GRP1_HUMAN

Alternative names:

Calcium and DAG-regulated guanine nucleotide exchange factor II; Ras guanyl-releasing protein

Alternative UPACC:

O95267; Q56CZ0; Q58G75; Q59HB1; Q5I3A8; Q6GV31; Q6NX39; Q7LDG6; Q9UI94; Q9UNN9

Background:

RAS guanyl-releasing protein 1, also known as Calcium and DAG-regulated guanine nucleotide exchange factor II, plays a pivotal role in cellular signaling. It activates Ras by facilitating the exchange of GDP for GTP, triggering the Erk/MAP kinase cascade. This protein is crucial for T-cell/B-cell development, homeostasis, and differentiation, linking antigen receptors to Ras. It also influences NK cell cytotoxicity and cytokine production through ERK and JNK pathways, and is involved in mast cell degranulation.

Therapeutic significance:

RAS guanyl-releasing protein 1 is implicated in systemic lupus erythematosus and immunodeficiency 64 with lymphoproliferation. Variants affecting this gene can lead to autoimmune system failures and increased susceptibility to infections. Understanding its role could pave the way for novel therapeutic strategies targeting these diseases.