Focused On-demand Library for Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P30038

UPID:

AL4A1_HUMAN

Alternative names:

Aldehyde dehydrogenase family 4 member A1; L-glutamate gamma-semialdehyde dehydrogenase

Alternative UPACC:

P30038; A8K1Q7; B4DGE4; D2D4A3; Q16882; Q53HU4; Q5JNV6; Q8IZ38; Q96IF0; Q9UDI6

Background:

Delta-1-pyrroline-5-carboxylate dehydrogenase, mitochondrial, also known as Aldehyde dehydrogenase family 4 member A1, plays a crucial role in the metabolism of proline and ornithine, converting delta-1-pyrroline-5-carboxylate (P5C) to glutamate. This process is vital for the interconnection of the urea and tricarboxylic acid cycles, with glutamic gamma-semialdehyde being its preferred substrate.

Therapeutic significance:

Hyperprolinemia 2, a condition linked to mutations in the gene encoding this protein, manifests with neurological symptoms of varying severity. Understanding the role of Delta-1-pyrroline-5-carboxylate dehydrogenase could open doors to potential therapeutic strategies for managing its associated neurological manifestations.