Focused On-demand Library for Prostate-specific antigen

Details

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


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Receptor.AI
 
UPACC
P07288

UPID:
KLK3_HUMAN

ALTERNATIVE NAMES:
Gamma-seminoprotein; Kallikrein-3; P-30 antigen; Semenogelase

ALTERNATIVE UPACC:
P07288; C9JXH3; G3V0H4; G3XAE3; Q15096; Q16272; Q86TG8; Q8IXI4

BACKGROUND:
The Prostate-specific antigen (PSA), with alternative names such as Kallikrein-3 and Semenogelase, is pivotal in the reproductive system. It enzymatically cleaves semenogelin-1, facilitating seminal coagulum liquefaction, a critical step for enhancing sperm motility. This protein's activity underscores its significance in ensuring successful fertilization and reproductive efficiency.

THERAPEUTIC SIGNIFICANCE:
The exploration of Prostate-specific antigen's biological roles presents a promising avenue for developing innovative therapeutic approaches. Although its direct association with specific diseases remains uncharted, the protein's fundamental role in semen liquefaction and fertility provides a compelling basis for targeted research efforts aimed at uncovering new treatment modalities.

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