Focused On-demand Library for Mitochondrial cardiolipin hydrolase

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated 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.

Our top-notch dedicated system is used to design specialised 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

Q8N2A8

UPID:

PLD6_HUMAN

Alternative names:

Choline phosphatase 6; Mitochondrial phospholipase; Phosphatidylcholine-hydrolyzing phospholipase D6; Phospholipase D6; Protein zucchini homolog

Alternative UPACC:

Q8N2A8; Q8N5Y1

Background:

Mitochondrial cardiolipin hydrolase, also known as Phospholipase D6, plays a pivotal role in mitochondrial dynamics, including fusion and fission processes. It exhibits phospholipase and nuclease activities under varying physiological conditions. Its interaction with Mitoguardin influences its dimer conformation, enhancing lipase over nuclease activity. This protein is crucial for mitochondrial fusion, utilizing cardiolipin to produce phosphatidate, a signaling lipid that facilitates Mitofusin-mediated fusion. Additionally, it is involved in spermatogenesis and sperm fertility, with its nuclease activity being essential for PIWI-interacting RNA biogenesis.

Therapeutic significance:

Understanding the role of Mitochondrial cardiolipin hydrolase could open doors to potential therapeutic strategies.