Focused On-demand Library for Cytoplasmic aconitate hydratase

Focused On-demand Libraries - Reaxense 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.

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.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening 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 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

P21399

UPID:

ACOHC_HUMAN

Alternative names:

Citrate hydro-lyase; Ferritin repressor protein; Iron regulatory protein 1; Iron-responsive element-binding protein 1

Alternative UPACC:

P21399; D3DRK7; Q14652; Q5VZA7

Background:

Cytoplasmic aconitate hydratase, also known as Iron regulatory protein 1, plays a pivotal role in iron metabolism. It acts as a bifunctional iron sensor, regulating gene expression related to iron uptake and utilization. In iron scarcity, it binds to iron-responsive elements in mRNAs, controlling the translation of key proteins like ferritin. Conversely, high iron levels switch its function to promote aconitase activity, crucial for citrate to isocitrate conversion.

Therapeutic significance:

Understanding the role of Cytoplasmic aconitate hydratase could open doors to potential therapeutic strategies.