Focused On-demand Library for Dipeptidyl peptidase 8

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


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


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


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


 

Fig. 1. The screening 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 distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q6V1X1

UPID:
DPP8_HUMAN

ALTERNATIVE NAMES:
Dipeptidyl peptidase IV-related protein 1; Dipeptidyl peptidase VIII; Prolyl dipeptidase DPP8

ALTERNATIVE UPACC:
Q6V1X1; Q7Z4C8; Q7Z4D3; Q7Z4E1; Q8IWG7; Q8NEM5; Q96JX1; Q9HBM2; Q9HBM3; Q9HBM4; Q9HBM5; Q9NXF4

BACKGROUND:
Dipeptidyl peptidase 8, known for its dipeptidyl peptidase activity, is instrumental in cleaving N-terminal dipeptides from proteins, a process essential for protein metabolism and immune regulation. It inhibits caspase-1-dependent pyroptosis by sequestering the cleaved C-terminal parts of NLRP1 and CARD8, preventing their activation and subsequent inflammatory response.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Dipeptidyl peptidase 8 offers a promising avenue for developing novel therapeutic interventions aimed at controlling inflammation and immune responses.

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