Focused On-demand Library for Hemoglobin subunit beta

Focused On-demand Libraries - Reaxense Collaboration

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.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

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

P68871

UPID:

HBB_HUMAN

Alternative names:

Beta-globin; Hemoglobin beta chain

Alternative UPACC:

P68871; A4GX73; B2ZUE0; P02023; Q13852; Q14481; Q14510; Q45KT0; Q549N7; Q6FI08; Q6R7N2; Q8IZI1; Q9BX96; Q9UCD6; Q9UCP8; Q9UCP9

Background:

Hemoglobin subunit beta, also known as Beta-globin, plays a crucial role in oxygen transport from the lungs to peripheral tissues. It is part of the hemoglobin molecule, which carries oxygen in the blood. Additionally, Beta-globin is involved in regulating blood pressure through LVV-hemorphin-7, which potentiates the activity of bradykinin. It also functions as an endogenous inhibitor of enkephalin-degrading enzymes and as a selective antagonist of the P2RX3 receptor, implicating it in pain and inflammation regulation.

Therapeutic significance:

Mutations in the Hemoglobin subunit beta gene are linked to several blood disorders, including Heinz body anemias, Beta-thalassemia, Sickle cell disease, and Beta-thalassemia, dominant, inclusion body type. These conditions highlight the protein's critical role in maintaining healthy red blood cell function and structure. Understanding the molecular mechanisms of these diseases offers potential pathways for developing targeted therapies, emphasizing the importance of Hemoglobin subunit beta in medical research.