Focused On-demand Library for Mismatch repair endonuclease PMS2

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.


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


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


 

Fig. 1. The screening 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.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
UPACC
P54278

UPID:
PMS2_HUMAN

ALTERNATIVE NAMES:
DNA mismatch repair protein PMS2; PMS1 protein homolog 2

ALTERNATIVE UPACC:
P54278; B2R610; Q52LH6; Q5FBW9; Q5FBX1; Q5FBX2; Q75MR2

BACKGROUND:
The protein PMS2, known for its alternative names DNA mismatch repair protein PMS2 and PMS1 protein homolog 2, is a key component of the MMR system. By partnering with MLH1 to form MutL alpha, PMS2 is pivotal in initiating DNA repair mechanisms that ensure the fidelity of DNA replication. Its interaction with DNA polymerase III highlights its role in recruiting necessary repair machinery to the site of DNA damage.

THERAPEUTIC SIGNIFICANCE:
Involvement of PMS2 in diseases such as Lynch syndrome 4 and Mismatch repair cancer syndrome 4 underscores its significance in cancer predisposition. Targeting the functional mechanisms of PMS2 offers a promising avenue for developing novel treatments for these inherited conditions, potentially leading to breakthroughs in cancer therapy.

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