Focused On-demand Library for DNA mismatch repair protein Msh3

Focused On-demand Libraries - Reaxense 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. Our collaborator, 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.

Our high-tech, dedicated method is applied to construct targeted 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.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P20585

UPID:

MSH3_HUMAN

Alternative names:

Divergent upstream protein; Mismatch repair protein 1

Alternative UPACC:

P20585; A1L480; A1L482; A6NMM6; Q6PJT5; Q86UQ6; Q92867

Background:

DNA mismatch repair protein Msh3, also known as Divergent upstream protein and Mismatch repair protein 1, plays a crucial role in the post-replicative DNA mismatch repair system (MMR). It forms a heterodimer with MSH2, creating MutS beta, which identifies and initiates repair of DNA mismatches. This complex can recognize and bind to insertion-deletion loops up to 13 nucleotides long, significantly influencing DNA integrity.

Therapeutic significance:

Given its pivotal role in DNA repair, Msh3 is closely associated with diseases such as Endometrial cancer and Familial adenomatous polyposis 4. These associations highlight the protein's potential as a target for therapeutic intervention, aiming to enhance DNA repair mechanisms or mitigate the protein's malfunction in disease contexts.