Focused On-demand Library for Histo-blood group ABO system transferase

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.

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.

Our top-notch dedicated system is used to design specialised libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

P16442

UPID:

BGAT_HUMAN

Alternative names:

Fucosylglycoprotein 3-alpha-galactosyltransferase; Fucosylglycoprotein alpha-N-acetylgalactosaminyltransferase; Glycoprotein-fucosylgalactoside alpha-N-acetylgalactosaminyltransferase; Glycoprotein-fucosylgalactoside alpha-galactosyltransferase; Histo-blood group A transferase; Histo-blood group B transferase; NAGAT

Alternative UPACC:

P16442; B0JDB9; O14758; Q14490; Q53I57; Q6ISD4; Q6KFZ2; Q70V27; Q99484; Q99485; Q9NY01; Q9UQ68; Q9UQ69

Background:

The Histo-blood group ABO system transferase, known by various names including Fucosylglycoprotein 3-alpha-galactosyltransferase and Histo-blood group A transferase, plays a pivotal role in the ABO blood group system. It is responsible for the enzymatic conversion of the H antigen into A or B antigens through the addition of specific sugars, defining an individual's blood type as A, B, AB, or O.

Therapeutic significance:

Understanding the role of Histo-blood group ABO system transferase could open doors to potential therapeutic strategies. Its fundamental role in determining blood types suggests its potential impact on transfusion medicine and organ transplantation, highlighting the importance of further research in this area.