Focused On-demand Library for Sphingosine 1-phosphate receptor 1

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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

Our top-notch dedicated system is used to design specialised libraries for receptors.

Fig. 1. The sreening workflow of Receptor.AI

It includes extensive molecular simulations of the receptor in its native membrane environment and the ensemble virtual screening accounting for its conformational mobility. In the case of dimeric or oligomeric receptors, the whole functional complex is modelled, and the tentative binding pockets are determined on and between the subunits to cover the whole spectrum of possible mechanisms of action.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P21453

UPID:

S1PR1_HUMAN

Alternative names:

Endothelial differentiation G-protein coupled receptor 1; Sphingosine 1-phosphate receptor Edg-1

Alternative UPACC:

P21453; D3DT66; Q9BYY4; Q9NYN8

Background:

The Sphingosine 1-phosphate receptor 1 (S1P1), also known as Endothelial differentiation G-protein coupled receptor 1, plays a pivotal role in cell migration, heart development, angiogenesis, and immune function. It operates through G(i) proteins, activating several key pathways including RAC1, SRC, PTK2/FAK1, and MAP kinases. Its involvement in the reorganization of the actin cytoskeleton and lamellipodia formation is crucial for cell movement and response to sphingosine kinase SPHK1 activity.

Therapeutic significance:

Understanding the role of Sphingosine 1-phosphate receptor 1 could open doors to potential therapeutic strategies. Its critical functions in heart development, immune cell migration, and vascular maturation highlight its potential as a target in treating cardiovascular diseases, immune disorders, and promoting wound healing and tissue regeneration.