Focused On-demand Library for Isobutyryl-CoA dehydrogenase, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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 utilise our cutting-edge, exclusive workflow to develop focused 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

Q9UKU7

UPID:

ACAD8_HUMAN

Alternative names:

Activator-recruited cofactor 42 kDa component; Acyl-CoA dehydrogenase family member 8

Alternative UPACC:

Q9UKU7; B7Z5W4; Q6ZWP6; Q9BUS8

Background:

Isobutyryl-CoA dehydrogenase, mitochondrial, also known as acyl-CoA dehydrogenase family member 8, plays a crucial role in the valine catabolic pathway by converting 2-methylpropanoyl-CoA to (2E)-2-methylpropenoyl-CoA. This enzyme's activity is essential for the proper metabolism of certain amino acids.

Therapeutic significance:

Isobutyryl-CoA dehydrogenase deficiency, a metabolic disorder resulting from mutations affecting this enzyme, leads to symptoms like developmental delay and seizures. Understanding the enzyme's function could pave the way for novel treatments for this condition.