AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Tuberin

Available from Reaxense
Predicted by Alphafold

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.

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.

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.

We use our state-of-the-art dedicated workflow for designing focused 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

P49815

UPID:

TSC2_HUMAN

Alternative names:

Tuberous sclerosis 2 protein

Alternative UPACC:

P49815; A7E2E2; B4DIL8; B4DIQ7; B4DRN2; B7Z2B8; C9J378; O75275; Q4LE71; Q8TAZ1

Background:

Tuberin, encoded by the gene TSC2, functions as a critical tumor suppressor. In partnership with TSC1, it plays a pivotal role in inhibiting mTORC1 signaling by acting as a GTPase-activating protein for RHEB. This suppression is vital for controlling cell growth and proliferation. Tuberin's involvement extends to microtubule-mediated protein transport and modulation of the GTPase activity of Ras-related proteins, showcasing its multifaceted role in cellular regulation.

Therapeutic significance:

Tuberin's dysfunction is linked to severe diseases such as Tuberous Sclerosis 2, Lymphangioleiomyomatosis, and Focal Cortical Dysplasia 2, all of which are characterized by overgrowths or developmental abnormalities in various tissues. Understanding the role of Tuberin could open doors to potential therapeutic strategies, especially in targeting the mTOR pathway, offering hope for treatments against these complex disorders.

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