Focused On-demand Library for Cholinesterase

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

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

P06276

UPID:

CHLE_HUMAN

Alternative names:

Acylcholine acylhydrolase; Butyrylcholine esterase; Choline esterase II; Pseudocholinesterase

Alternative UPACC:

P06276; A8K7P8

Background:

Cholinesterase, known by alternative names such as Acylcholine acylhydrolase and Butyrylcholine esterase, plays a pivotal role in the nervous system. It is an esterase with broad substrate specificity, contributing significantly to the inactivation of the neurotransmitter acetylcholine and the degradation of neurotoxic organophosphate esters.

Therapeutic significance:

Butyrylcholinesterase deficiency, a metabolic condition linked to this protein, highlights its clinical importance. This deficiency leads to increased sensitivity to certain anesthetic drugs, resulting in prolonged neuromuscular block and apnea. Understanding the role of Cholinesterase could open doors to potential therapeutic strategies for managing this condition.