Focused On-demand Library for Activator of 90 kDa heat shock protein ATPase homolog 1

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

O95433

UPID:

AHSA1_HUMAN

Alternative names:

p38

Alternative UPACC:

O95433; B2R9L2; B4DUR9; Q96IL6; Q9P060

Background:

Activator of 90 kDa heat shock protein ATPase homolog 1, also known as p38, plays a crucial role in cellular stress response. It functions as a co-chaperone of HSP90AA1, enhancing its ATPase activity and chaperone function. This protein is pivotal in modulating the chaperoning of client proteins by competing with inhibitory co-chaperones like FNIP1 and TSC1 for binding to HSP90AA1.

Therapeutic significance:

Understanding the role of Activator of 90 kDa heat shock protein ATPase homolog 1 could open doors to potential therapeutic strategies. Its involvement in the regulation of protein folding and stress response mechanisms positions it as a key target for drug discovery efforts aimed at treating diseases linked to protein misfolding and cellular stress.