Focused On-demand Library for Aldehyde dehydrogenase, 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.

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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening 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

Reaxense

upacc

P05091

UPID:

ALDH2_HUMAN

Alternative names:

ALDH class 2; ALDH-E2; ALDHI

Alternative UPACC:

P05091; B4DW54; E7EUE5; Q03639; Q6IB13; Q6IV71

Background:

Aldehyde dehydrogenase, mitochondrial, known as ALDH class 2, ALDH-E2, or ALDHI, plays a crucial role in metabolizing cellular formaldehyde, a toxic byproduct that can cause DNA damage. This enzyme's activity is vital for maintaining cellular health and preventing carcinogenic effects.

Therapeutic significance:

The protein is linked to AMED syndrome, a bone marrow failure syndrome characterized by aplastic anemia, developmental delays, and short stature. This connection highlights the protein's potential as a target for therapeutic strategies aimed at treating or managing AMED syndrome and related conditions.