AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cytosolic acyl coenzyme A thioester hydrolase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

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

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.

We employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

O00154

UPID:

BACH_HUMAN

Alternative names:

Acyl-CoA thioesterase 7; Brain acyl-CoA hydrolase; CTE-IIa; Long chain acyl-CoA thioester hydrolase

Alternative UPACC:

O00154; A8K0K7; A8K232; A8K6B8; A8K837; B3KQ12; O43703; Q53Y78; Q5JYL2; Q5JYL3; Q5JYL4; Q5JYL5; Q5JYL6; Q5TGR4; Q9UJM9; Q9Y539; Q9Y540

Background:

Cytosolic acyl coenzyme A thioester hydrolase, also known as Acyl-CoA thioesterase 7, plays a crucial role in fatty acid metabolism. It catalyzes the hydrolysis of acyl-CoAs to free fatty acids and coenzyme A, regulating their intracellular levels. This enzyme exhibits a preference for palmitoyl-CoA but acts on a range of fatty acyl-CoAs with chain lengths of C8-C18, indicating its broad specificity.

Therapeutic significance:

Understanding the role of Cytosolic acyl coenzyme A thioester hydrolase could open doors to potential therapeutic strategies. Its significant function in brain physiology suggests its involvement in neurological health and disease, making it a target for therapeutic intervention.

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