Focused On-demand Library for Aldehyde dehydrogenase family 3 member B1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 high-tech, dedicated method is applied to construct targeted 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 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

P43353

UPID:

AL3B1_HUMAN

Alternative names:

Aldehyde dehydrogenase 7

Alternative UPACC:

P43353; A3FMP9; Q53XL5; Q8N515; Q96CK8

Background:

Aldehyde dehydrogenase family 3 member B1, also known as Aldehyde dehydrogenase 7, plays a crucial role in the metabolism of medium to long chain saturated and unsaturated aldehydes, including benzaldehyde. It exhibits low activity towards acetaldehyde and 3,4-dihydroxyphenylacetaldehyde. This enzyme can utilize both NADP(+) and NAD(+) as electron acceptors, highlighting its versatility in cellular processes. Its ability to metabolize harmful aldehydes suggests a protective role against lipid peroxidation-induced cytotoxicity.

Therapeutic significance:

Understanding the role of Aldehyde dehydrogenase family 3 member B1 could open doors to potential therapeutic strategies. Its involvement in aldehyde metabolism and protection against lipid peroxidation underscores its potential in mitigating diseases related to oxidative stress.