Focused On-demand Library for GATOR1 complex protein NPRL2

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.

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.

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 method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

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

Q8WTW4

UPID:

NPRL2_HUMAN

Alternative names:

Gene 21 protein; Nitrogen permease regulator 2-like protein; Tumor suppressor candidate 4

Alternative UPACC:

Q8WTW4; A8K831; Q6FGS2; Q9Y249; Q9Y497

Background:

The GATOR1 complex protein NPRL2, also known as Gene 21 protein, Nitrogen permease regulator 2-like protein, and Tumor suppressor candidate 4, plays a pivotal role in cellular metabolism. It acts as the catalytic component of the GATOR1 complex, inhibiting the mTORC1 pathway in response to amino acid depletion. This regulation is crucial for cellular growth and response to nutrient availability.

Therapeutic significance:

NPRL2's involvement in familial focal epilepsy with variable foci 2 highlights its potential as a target for therapeutic intervention. Its ability to suppress cell growth and enhance sensitivity to anticancer drugs further underscores its significance in developing treatments for epilepsy and cancer.