Focused On-demand Library for Alpha-tocopherol transfer protein

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

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

P49638

UPID:

TTPA_HUMAN

Alternative names:

Alternative UPACC:

P49638; Q71V64

Background:

Alpha-tocopherol transfer protein plays a pivotal role in vitamin E homeostasis, crucial for neurological function. It facilitates the transfer of alpha-tocopherol, the most active form of vitamin E, between membranes and its release from liver cells, ensuring adequate distribution throughout the body. Its interaction with phosphatidylinositol phosphates triggers conformational changes essential for alpha-tocopherol release.

Therapeutic significance:

The protein's dysfunction is directly linked to Ataxia with vitamin E deficiency, a genetic condition marked by severe vitamin E deficiency leading to neurological issues such as ataxia, areflexia, and loss of proprioception. Understanding the role of Alpha-tocopherol transfer protein could open doors to potential therapeutic strategies for this and related disorders.