Focused On-demand Library for Hydroperoxide isomerase ALOXE3

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.

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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We employ our advanced, specialised process to create targeted libraries.

Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

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

Q9BYJ1

UPID:

LOXE3_HUMAN

Alternative names:

Epidermis-type lipoxygenase 3; Hydroperoxy dehydratase ALOXE3; Hydroperoxy icosatetraenoate dehydratase; Hydroperoxy icosatetraenoate isomerase

Alternative UPACC:

Q9BYJ1; B2R981; B7Z3W0; Q3ZB74; Q9H4F2; Q9HC22

Background:

Hydroperoxide isomerase ALOXE3, also known as Epidermis-type lipoxygenase 3, plays a pivotal role in skin physiology by catalyzing the isomerization of hydroperoxides into hepoxilin-type epoxyalcohols and ketones. This enzyme is crucial in the synthesis of corneocytes lipid envelope, essential for the skin barrier's integrity and water-loss prevention.

Therapeutic significance:

ALOXE3's involvement in autosomal recessive congenital ichthyosis underscores its therapeutic potential. Targeting ALOXE3 could lead to innovative treatments for skin disorders characterized by impaired barrier function and abnormal keratinization.