Focused On-demand Library for Acetyl-CoA carboxylase 1

Focused On-demand Libraries - Reaxense 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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

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 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

Reaxense

upacc

Q13085

UPID:

ACACA_HUMAN

Alternative names:

Acetyl-Coenzyme A carboxylase alpha

Alternative UPACC:

Q13085; B2RP68; B2ZZ90; Q6KEV6; Q6XDA8; Q7Z2G8; Q7Z561; Q7Z563; Q7Z564; Q86WB2; Q86WB3

Background:

Acetyl-CoA carboxylase 1, encoded by the gene with accession number Q13085, is a pivotal cytosolic enzyme. It catalyzes the carboxylation of acetyl-CoA to malonyl-CoA, marking the first step in de novo fatty acid biosynthesis. This process involves a two-step reaction, beginning with ATP-dependent carboxylation of biotin, followed by the transfer of the carboxyl group to acetyl-CoA.

Therapeutic significance:

Acetyl-CoA carboxylase 1 deficiency, a disease linked to mutations in this enzyme's gene, manifests as severe brain damage, persistent myopathy, and poor growth. Understanding the role of Acetyl-CoA carboxylase 1 could open doors to potential therapeutic strategies for this inborn error of metabolism.