Focused On-demand Libraries - Receptor.AI 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 Reaxense.


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.


We use our state-of-the-art dedicated workflow for designing focused 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 is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.


PARTNER
Receptor.AI
 
UPACC
Q86TI2

UPID:
DPP9_HUMAN

ALTERNATIVE NAMES:
Dipeptidyl peptidase IV-related protein 2; Dipeptidyl peptidase IX; Dipeptidyl peptidase-like protein 9

ALTERNATIVE UPACC:
Q86TI2; O75273; O75868; Q1ZZB8; Q6AI37; Q6UAL0; Q6ZMT2; Q6ZNJ5; Q8N2J7; Q8N3F5; Q8WXD8; Q96NT8; Q9BVR3

BACKGROUND:
Dipeptidyl peptidase 9, known alternatively as Dipeptidyl peptidase IV-related protein 2, Dipeptidyl peptidase IX, and Dipeptidyl peptidase-like protein 9, is integral in cleaving dipeptides from specific proteins. Its inhibition of NLRP1 and CARD8 activation is vital for controlling pyroptosis in resting cells, showcasing its significant role in immune regulation and inflammation control.

THERAPEUTIC SIGNIFICANCE:
The exploration of Dipeptidyl peptidase 9's function offers promising avenues for therapeutic intervention. By modulating its activity, novel approaches for treating inflammatory conditions and enhancing immune system responses could be developed, marking a significant step forward in drug discovery.

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