Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
P80404

UPID:
GABT_HUMAN

ALTERNATIVE NAMES:
(S)-3-amino-2-methylpropionate transaminase; GABA aminotransferase; Gamma-amino-N-butyrate transaminase; L-AIBAT

ALTERNATIVE UPACC:
P80404; A8K386; Q16260; Q8N5W2; Q96BG2; Q99800

BACKGROUND:
The enzyme 4-aminobutyrate aminotransferase, located in mitochondria, is pivotal in amino acid metabolism. It processes GABA and L-beta-aminoisobutyrate, influencing both central nervous system activity and metabolic pathways.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of 4-aminobutyrate aminotransferase could open doors to potential therapeutic strategies for managing GABA transaminase deficiency and improving outcomes for patients with this and similar metabolic disorders.

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