Focused On-demand Library for Malonyl-CoA-acyl carrier protein transacylase, mitochondrial

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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

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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q8IVS2

UPID:

FABD_HUMAN

Alternative names:

Mitochondrial malonyl CoA:ACP acyltransferase; Mitochondrial malonyltransferase; [Acyl-carrier-protein] malonyltransferase

Alternative UPACC:

Q8IVS2; B0QY72; O95510; O95511

Background:

Malonyl-CoA-acyl carrier protein transacylase, mitochondrial, also known as Mitochondrial malonyltransferase, plays a crucial role in the biosynthesis of fatty acids within mitochondria. It catalyzes the transfer of a malonyl moiety from malonyl-CoA to the phosphopantetheine arm of mitochondrial ACP protein (NDUFAB1), indicating an essential process for cellular energy and lipid metabolism.

Therapeutic significance:

Understanding the role of Malonyl-CoA-acyl carrier protein transacylase, mitochondrial could open doors to potential therapeutic strategies.