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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


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


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.


PARTNER
Receptor.AI
 
UPACC
P28288

UPID:
ABCD3_HUMAN

ALTERNATIVE NAMES:
70 kDa peroxisomal membrane protein

ALTERNATIVE UPACC:
P28288; D3DT46; Q15271; Q6NUN5; Q96DA3; Q9H529

BACKGROUND:
The ATP-binding cassette sub-family D member 3, known as the 70 kDa peroxisomal membrane protein, is integral to the degradation and biosynthesis of fatty acids via beta-oxidation. It transports a wide range of fatty acid-CoA derivatives, including long-chain and long-branched-chain fatty acids-CoA, into the peroxisome lumen. This protein not only facilitates the ATP-dependent transport of these compounds but also exhibits fatty acyl-CoA thioesterase and ATPase activities, playing a pivotal role in lipid metabolism and energy homeostasis.

THERAPEUTIC SIGNIFICANCE:
Given its critical function in lipid metabolism and its association with Congenital bile acid synthesis defect 5, ATP-binding cassette sub-family D member 3 presents a promising target for therapeutic intervention. The disease's manifestation through hepatosplenomegaly, hepatic fibrosis, and liver failure highlights the potential impact of targeting this protein.

Looking for more information on this library or underlying technology? Fill out the form below and we will be in touch with all the details you need.