Focused On-demand Library for Carnitine O-acetyltransferase

Focused On-demand Libraries - Receptor.AI 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.


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


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


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


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


Our library distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P43155

UPID:
CACP_HUMAN

ALTERNATIVE NAMES:
Carnitine acetyltransferase

ALTERNATIVE UPACC:
P43155; Q5T952; Q9BW16

BACKGROUND:
Carnitine O-acetyltransferase, known for its alternative name Carnitine acetyltransferase, is crucial in the metabolism of fatty acids. It ensures the reversible transfer of acyl groups to coenzyme A, maintaining the balance of acyl-CoA/CoA. Its activity is vital for the beta-oxidation transport of fatty acids and the production of short- and branched-chain acylcarnitines, playing a significant role in energy metabolism.

THERAPEUTIC SIGNIFICANCE:
Its association with Neurodegeneration with brain iron accumulation 8, characterized by early childhood onset and progressive neurodegeneration, underscores the enzyme's clinical importance. Exploring Carnitine O-acetyltransferase's function offers promising avenues for developing targeted therapies for this and potentially other metabolic disorders.

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.


Page 7998 of 8789