Focused On-demand Library for Alpha-aminoadipic semialdehyde dehydrogenase

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.

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 promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

P49419

UPID:

AL7A1_HUMAN

Alternative names:

Aldehyde dehydrogenase family 7 member A1; Antiquitin-1; Betaine aldehyde dehydrogenase; Delta1-piperideine-6-carboxylate dehydrogenase

Alternative UPACC:

P49419; B2R669; B4DIC7; B4DMA0; E7EPT3; O14619; Q6IPU8; Q9BUL4

Background:

Alpha-aminoadipic semialdehyde dehydrogenase, also known as Aldehyde dehydrogenase family 7 member A1, Antiquitin-1, Betaine aldehyde dehydrogenase, and Delta1-piperideine-6-carboxylate dehydrogenase, plays a crucial role in cellular defense. It metabolizes betaine aldehyde to betaine, vital for cellular osmolyte balance and as a methyl donor, and processes lipid peroxidation-derived aldehydes, safeguarding cells from oxidative stress. Additionally, it is involved in lysine catabolism.

Therapeutic significance:

This protein's malfunction is directly linked to Pyridoxine-dependent epilepsy, a severe condition characterized by various seizure types unresponsive to standard anticonvulsants and only treatable with pyridoxine hydrochloride. Understanding the role of Alpha-aminoadipic semialdehyde dehydrogenase could lead to innovative therapeutic strategies for this and potentially other related neurological disorders.