Focused On-demand Library for ATP synthase subunit beta, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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 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

P06576

UPID:

ATPB_HUMAN

Alternative names:

ATP synthase F1 subunit beta

Alternative UPACC:

P06576; A8K4X0; Q14283

Background:

ATP synthase subunit beta, mitochondrial, also known as ATP synthase F1 subunit beta, plays a pivotal role in cellular energy production. It is integral to the mitochondrial membrane ATP synthase complex, which generates ATP from ADP, utilizing a proton gradient created by respiratory chain complexes. This process involves a sophisticated mechanism where ATP synthesis is coupled with proton translocation through a rotary action of central stalk subunits.

Therapeutic significance:

The protein is linked to Hypermetabolism due to uncoupled mitochondrial oxidative phosphorylation 2, a disorder manifesting in infancy with symptoms like euthyroid hypermetabolism and developmental delay. Understanding the role of ATP synthase subunit beta, mitochondrial could open doors to potential therapeutic strategies for this and related mitochondrial disorders.