Focused On-demand Library for Sorbitol dehydrogenase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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

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

Q00796

UPID:

DHSO_HUMAN

Alternative names:

(R,R)-butanediol dehydrogenase; L-iditol 2-dehydrogenase; Polyol dehydrogenase; Ribitol dehydrogenase; Xylitol dehydrogenase

Alternative UPACC:

Q00796; B2R655; B7Z3A6; J3JZZ5; Q16682; Q9UMD6

Background:

Sorbitol dehydrogenase, encoded by the gene with accession number Q00796, plays a pivotal role in the polyol pathway, catalyzing the NAD(+)-dependent oxidation of sugar alcohols like D-sorbitol into D-fructose. This enzyme is crucial for the metabolism of secondary alcohols, including the stereospecific oxidation of (2R,3R)-2,3-butanediol, and is involved in various biological processes such as sperm motility and potentially in the etiology of diabetic complications.

Therapeutic significance:

The association of Sorbitol dehydrogenase with Sorbitol dehydrogenase deficiency with peripheral neuropathy highlights its clinical relevance. Understanding the enzyme's role could pave the way for innovative treatments targeting metabolic disorders and complications arising from diabetes, offering hope for patients suffering from these conditions.