Focused On-demand Library for Protein smoothened

Focused On-demand Libraries - Reaxense 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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

We employ our advanced, specialised process to create 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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

Q99835

UPID:

SMO_HUMAN

Alternative names:

Protein Gx

Alternative UPACC:

Q99835; A4D1K5

Background:

Protein smoothened, also known as Protein Gx, plays a pivotal role in the hedgehog signaling pathway. It functions as a G protein-coupled receptor that, upon binding with sonic hedgehog (SHH), activates and allows for the transcriptional activation of hedgehog pathway target genes. This process is crucial for the regulation of developmental processes and cell differentiation.

Therapeutic significance:

The mutation in Protein smoothened is linked to Curry-Jones syndrome, a disorder with diverse manifestations including skin lesions and cerebral malformations. This protein's involvement in various cancers, such as ameloblastoma and basal cell carcinoma, underscores its potential as a target for therapeutic intervention. Understanding the role of Protein smoothened could open doors to potential therapeutic strategies.