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

Focused On-demand Libraries - Receptor.AI 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.


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


Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Receptor.AI
 
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, recognized for its chaperone activity essential for the activation of client proteins, interacts with co-chaperones to modulate transcription and respond to environmental changes. It plays a critical role in mitochondrial import and the regulation of transcription machinery, including altering transcription factors' levels, modulating epigenetic modifiers, and participating in histone eviction from gene promoters. Additionally, it mediates LPS-induced inflammatory responses and antagonizes STUB1-mediated inhibition of TGF-beta signaling.

THERAPEUTIC SIGNIFICANCE:
Exploring the multifaceted role of Heat shock protein HSP 90-alpha in cellular processes and disease mechanisms offers a promising avenue for developing novel therapeutic approaches. Its central role in protein folding, signal transduction, and transcription regulation makes it a compelling target for drug discovery efforts aimed at treating a wide range of diseases.

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