Focused On-demand Library for Spectrin alpha chain, erythrocytic 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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 top-notch dedicated system is used to design specialised 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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P02549

UPID:

SPTA1_HUMAN

Alternative names:

Erythroid alpha-spectrin

Alternative UPACC:

P02549; Q15514; Q5VYL1; Q5VYL2; Q6LDY5

Background:

Spectrin alpha chain, erythrocytic 1, also known as Erythroid alpha-spectrin, is a pivotal component of the cytoskeletal network underpinning the erythrocyte plasma membrane. It collaborates with band 4.1 and actin to establish the erythrocyte plasma membrane's cytoskeletal superstructure, playing a crucial role in maintaining cell shape and integrity.

Therapeutic significance:

This protein is implicated in several hematologic disorders, including Elliptocytosis 2, Hereditary pyropoikilocytosis, and Spherocytosis 3, all characterized by hemolytic anemia and abnormal erythrocyte shapes. Understanding the role of Spectrin alpha chain, erythrocytic 1, could open doors to potential therapeutic strategies for these conditions.