AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Neuronal PAS domain-containing protein 2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 employ our advanced, specialised process to create targeted libraries.

 Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

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

Q99743

UPID:

NPAS2_HUMAN

Alternative names:

Basic-helix-loop-helix-PAS protein MOP4; Class E basic helix-loop-helix protein 9; Member of PAS protein 4; PAS domain-containing protein 4

Alternative UPACC:

Q99743; Q4ZFV9; Q53SQ3; Q86V96; Q99629

Background:

Neuronal PAS domain-containing protein 2, also known as NPAS2, plays a pivotal role in the circadian clock, regulating vital physiological processes such as metabolism, sleep, and blood pressure through gene expression rhythms. This protein, with alternative names like Basic-helix-loop-helix-PAS protein MOP4, forms a core component of the circadian mechanism, influencing both central and peripheral clocks.

Therapeutic significance:

Understanding the role of Neuronal PAS domain-containing protein 2 could open doors to potential therapeutic strategies. Its involvement in the circadian regulation suggests its potential impact on disorders related to sleep, metabolism, and cardiovascular health, highlighting its therapeutic significance.

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