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

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.

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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises 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.