Focused On-demand Library for Hamartin

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

We utilise our cutting-edge, exclusive workflow to develop focused 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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q92574

UPID:

TSC1_HUMAN

Alternative names:

Tuberous sclerosis 1 protein

Alternative UPACC:

Q92574; B7Z897; Q5VVN5

Background:

Hamartin, also known as Tuberous sclerosis 1 protein, plays a pivotal role in cellular processes by forming a complex with TSC2 to inhibit mTORC1 signaling, which is crucial for cell growth and proliferation. This protein is also involved in microtubule-mediated protein transport and acts as a co-chaperone for HSP90AA1, influencing the chaperoning of various protein clients.

Therapeutic significance:

Hamartin's involvement in diseases such as Tuberous sclerosis 1, Lymphangioleiomyomatosis, and Focal cortical dysplasia 2, highlights its potential as a target for therapeutic intervention. Understanding the role of Hamartin could open doors to potential therapeutic strategies for these complex disorders.