AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Heat shock protein HSP 90-alpha

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.

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 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 enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

P07900

UPID:

HS90A_HUMAN

Alternative names:

Heat shock 86 kDa; Lipopolysaccharide-associated protein 2; Renal carcinoma antigen NY-REN-38

Alternative UPACC:

P07900; A8K500; B3KPJ9; Q2PP14; Q5CAQ6; Q5CAQ7; Q9BVQ5

Background:

Heat shock protein HSP 90-alpha, also known as Heat shock 86 kDa, plays a pivotal role in cell cycle control and signal transduction through its molecular chaperone activity. It facilitates the maturation and structural maintenance of specific target proteins, engaging dynamically with various co-chaperones to modulate its substrate recognition and ATPase cycle. This protein is crucial in mitochondrial import, delivering preproteins to the mitochondrial import receptor TOMM70, and plays a role in the regulation of the transcription machinery and inflammatory response.

Therapeutic significance:

Understanding the role of Heat shock protein HSP 90-alpha could open doors to potential therapeutic strategies. Its involvement in cell cycle control, signal transduction, and inflammatory responses highlights its potential as a target for therapeutic intervention in diseases where these processes are dysregulated.

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