AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for 5-hydroxytryptamine receptor 1A

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

 Fig. 1. The sreening workflow of Receptor.AI

This process includes extensive molecular simulations of the receptor in its native membrane environment, along with ensemble virtual screening that accounts for its conformational mobility. In the case of dimeric or oligomeric receptors, the entire functional complex is modelled, identifying potential binding pockets on and between the subunits to encompass all possible mechanisms of action.

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

P08908

UPID:

5HT1A_HUMAN

Alternative names:

G-21; Serotonin receptor 1A

Alternative UPACC:

P08908; Q6LAE7

Background:

The 5-hydroxytryptamine receptor 1A, also known as G-21 or Serotonin receptor 1A, is a pivotal G-protein coupled receptor. It binds to serotonin and various psychoactive substances, initiating a cascade of signaling events. This receptor plays a crucial role in modulating neural activity, mood, and behavior by regulating serotonin and dopamine levels in the brain.

Therapeutic significance:

Periodic fever, menstrual cycle-dependent, is linked to variants affecting this gene. Understanding the role of 5-hydroxytryptamine receptor 1A could open doors to potential therapeutic strategies for managing this condition and its associated symptoms.

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