Focused On-demand Library for DNA mismatch repair protein Msh2

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 our associate 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 utilise our cutting-edge, exclusive workflow to develop focused libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

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

P43246

UPID:

MSH2_HUMAN

Alternative names:

MutS protein homolog 2

Alternative UPACC:

P43246; B4E2Z2; O75488

Background:

DNA mismatch repair protein Msh2, also known as MutS protein homolog 2, plays a pivotal role in the post-replicative DNA mismatch repair system (MMR). It forms heterodimers, MutS alpha and MutS beta, which recognize and initiate repair of DNA mismatches. This protein's ability to bind and bend DNA helix, recruit DNA helicase MCM9, and its ATPase activity are crucial for maintaining genomic stability.

Therapeutic significance:

MutS protein homolog 2 is implicated in several cancers, including Lynch syndrome, Muir-Torre syndrome, endometrial cancer, mismatch repair cancer syndrome 2, and colorectal cancer. Understanding the role of DNA mismatch repair protein Msh2 could open doors to potential therapeutic strategies, especially in precision medicine for cancer treatment.