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. 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.
Our high-tech, dedicated method is applied to construct targeted libraries.
Fig. 1. The sreening workflow of Receptor.AI
By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.
Our library distinguishes itself through several key aspects:
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.