AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for 4-trimethylaminobutyraldehyde dehydrogenase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

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.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

P49189

UPID:

AL9A1_HUMAN

Alternative names:

Aldehyde dehydrogenase E3 isozyme; Aldehyde dehydrogenase family 9 member A1; Gamma-aminobutyraldehyde dehydrogenase; R-aminobutyraldehyde dehydrogenase

Alternative UPACC:

P49189; B2R6X1; B4DXY7; B9EKV4; Q5VV90; Q6LCL1; Q9NZT7

Background:

4-trimethylaminobutyraldehyde dehydrogenase, also known as Aldehyde dehydrogenase E3 isozyme, Aldehyde dehydrogenase family 9 member A1, Gamma-aminobutyraldehyde dehydrogenase, and R-aminobutyraldehyde dehydrogenase, plays a crucial role in metabolizing gamma-trimethylaminobutyraldehyde into gamma-butyrobetaine with high efficiency in vitro. It also catalyzes the oxidation of a wide range of aldehydes to acids in an NAD-dependent reaction.

Therapeutic significance:

Understanding the role of 4-trimethylaminobutyraldehyde dehydrogenase could open doors to potential therapeutic strategies.

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