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.
The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.
The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.
We use our state-of-the-art dedicated workflow for designing focused libraries.
Fig. 1. The sreening workflow of Receptor.AI
Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.
Several key aspects differentiate our library:
partner
Reaxense
upacc
P11171
UPID:
EPB41_HUMAN
Alternative names:
4.1R; Band 4.1; EPB4.1; Erythrocyte membrane protein band 4.1
Alternative UPACC:
P11171; B1ALH8; B1ALH9; D3DPM9; D3DPN0; P11176; Q14245; Q5TB35; Q5VXN8; Q8IXV9; Q9Y578; Q9Y579
Background:
Protein 4.1, also known as 4.1R, Band 4.1, EPB4.1, and Erythrocyte membrane protein band 4.1, is a pivotal structural component of the erythrocyte membrane skeleton. It ensures mechanical stability and deformability of red blood cells by stabilizing spectrin-actin interaction, essential for maintaining cell shape and flexibility. Protein 4.1's role extends beyond structural support, as it is involved in recruiting DLG1 to membranes and is crucial for the dynein-dynactin complex and NUMA1 recruitment during anaphase.
Therapeutic significance:
Elliptocytosis 1, a form of hereditary elliptocytosis linked to mutations in the gene encoding Protein 4.1, highlights the protein's clinical relevance. This condition, characterized by hemolytic anemia and abnormal red cell shapes, underscores the therapeutic potential of targeting Protein 4.1 in blood disorders.