Focused On-demand Library for Dipeptidyl peptidase 3

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.

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.

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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q9NY33

UPID:

DPP3_HUMAN

Alternative names:

Dipeptidyl aminopeptidase III; Dipeptidyl arylamidase III; Dipeptidyl peptidase III; Enkephalinase B

Alternative UPACC:

Q9NY33; B2RDB5; B4DLX4; F5H8L6; O95748; Q969H2; Q9BV67; Q9HAL6

Background:

Dipeptidyl peptidase 3, known by alternative names such as Dipeptidyl aminopeptidase III and Enkephalinase B, plays a crucial role in the degradation of bioactive peptides, including angiotensin and enkephalins. Its ability to cleave specific substrates like Arg-Arg-beta-naphthylamide highlights its specificity and importance in biochemical pathways.

Therapeutic significance:

Understanding the role of Dipeptidyl peptidase 3 could open doors to potential therapeutic strategies. Its involvement in cleaving and degrading peptides pivotal for physiological processes underscores its potential as a target for drug discovery, aiming to modulate its activity for therapeutic benefits.