Focused On-demand Library for Mismatch repair endonuclease PMS2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

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

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening 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.

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

Reaxense

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:

Mismatch repair endonuclease PMS2, also known as DNA mismatch repair protein PMS2, plays a crucial role in the post-replicative DNA mismatch repair system (MMR). It forms a heterodimer with MLH1 to create MutL alpha, essential for correcting DNA mismatches and maintaining genomic stability. This protein is involved in the repair process by introducing single-strand breaks near mismatches, facilitating the exonuclease EXO1 to correct the error.

Therapeutic significance:

PMS2 is linked to Lynch syndrome 4 and Mismatch repair cancer syndrome 4, conditions associated with a heightened risk of various cancers. Understanding the role of PMS2 could open doors to potential therapeutic strategies, especially in enhancing precision medicine approaches for these hereditary cancer syndromes.