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.
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
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 is unique due to several crucial aspects:
partner
Reaxense
upacc
O75712
UPID:
CXB3_HUMAN
Alternative names:
Connexin-31
Alternative UPACC:
O75712; B2R790; Q2TAZ8
Background:
Gap junction beta-3 protein, also known as Connexin-31, plays a pivotal role in cell communication. It forms gap junctions, facilitating the diffusion of low molecular weight materials between cells. This protein's unique structure and function underscore its importance in maintaining cellular harmony and function.
Therapeutic significance:
Connexin-31 is implicated in Erythrokeratodermia variabilis et progressiva 1, characterized by skin lesions and palmoplantar keratoderma, and autosomal dominant Deafness, 2B, marked by progressive hearing loss. Targeting Connexin-31 could lead to novel treatments for these conditions, highlighting the therapeutic potential of understanding its mechanisms.